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Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.96 |
5.41 |
-8.05 |
2 |
4 |
0 |
54 |
326.581 |
3 |
↓
|
|
|
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pH range
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xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.91 |
9.65 |
-35.59 |
1 |
4 |
1 |
34 |
289.399 |
6 |
↓
|
|
|
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xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.67 |
5.71 |
-12.19 |
1 |
5 |
0 |
64 |
292.36 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
3.13 |
3.72 |
-52.28 |
0 |
5 |
-1 |
67 |
291.352 |
6 |
↓
|
|
|
Analogs
-
4164071
-
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Identity
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xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.71 |
8.15 |
-51.18 |
1 |
5 |
1 |
51 |
303.382 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
1.71 |
5.89 |
-10.19 |
0 |
5 |
0 |
50 |
302.374 |
4 |
↓
|
|
|
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xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.92 |
-3.52 |
-14.66 |
1 |
5 |
0 |
66 |
336.388 |
6 |
↓
|
|
|
Analogs
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8575395
-
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xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.27 |
6.7 |
-13.19 |
2 |
6 |
0 |
83 |
332.429 |
4 |
↓
|
Ref
Reference (pH 7)
|
2.27 |
6.74 |
-12.42 |
2 |
6 |
0 |
83 |
332.429 |
4 |
↓
|
|
|
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xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.25 |
4.48 |
-17.47 |
2 |
5 |
0 |
67 |
268.729 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
1.88 |
3.01 |
-45.33 |
1 |
5 |
-1 |
73 |
267.721 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
1.88 |
1.84 |
-33.93 |
1 |
5 |
-1 |
72 |
267.721 |
3 |
↓
|
|
|
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xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.52 |
-5.29 |
-7.54 |
1 |
4 |
0 |
49 |
263.728 |
1 |
↓
|
|
|
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xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.90 |
-5.15 |
-8.88 |
1 |
4 |
0 |
49 |
277.755 |
2 |
↓
|
|
|
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xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.21 |
-0.11 |
-8.68 |
1 |
5 |
0 |
64 |
267.306 |
4 |
↓
|
|
|
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xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.77 |
0.72 |
-8.86 |
0 |
4 |
0 |
44 |
262.334 |
3 |
↓
|
|
|
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pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.31 |
8.79 |
-13.99 |
2 |
5 |
0 |
76 |
339.42 |
4 |
↓
|
Ref
Reference (pH 7)
|
2.31 |
8.2 |
-13.89 |
2 |
5 |
0 |
76 |
339.42 |
4 |
↓
|
Ref
Reference (pH 7)
|
2.31 |
8.2 |
-14.32 |
2 |
5 |
0 |
76 |
339.42 |
4 |
↓
|
|
|
|
|
Analogs
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36743350
-
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Type
pH range
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xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.30 |
-4.1 |
-11.68 |
1 |
5 |
0 |
64 |
299.373 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
2.30 |
-3.52 |
-44.16 |
0 |
5 |
-1 |
66 |
298.365 |
5 |
↓
|
|
|
Analogs
-
861225
-
-
861226
-
Draw
Identity
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Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.92 |
0.29 |
-12.4 |
0 |
5 |
0 |
71 |
324.38 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
3.10 |
0.49 |
-12.46 |
0 |
5 |
0 |
71 |
324.38 |
3 |
↓
|
|
|
|
|
|
|
|
|
Analogs
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pH range
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xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.71 |
-0.13 |
-54.29 |
2 |
4 |
1 |
47 |
273.356 |
7 |
↓
|
Lo
Low (pH 4.5-6)
|
1.71 |
-0.02 |
-116.72 |
3 |
4 |
2 |
49 |
274.364 |
7 |
↓
|
|
|
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pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
3.41 |
5.89 |
-13.48 |
3 |
6 |
0 |
91 |
340.408 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
3.41 |
5.68 |
-57.11 |
2 |
6 |
-1 |
89 |
339.4 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
3.41 |
6.7 |
-55.46 |
2 |
6 |
-1 |
94 |
339.4 |
5 |
↓
|
|
|
Analogs
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pH range
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xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.66 |
2.39 |
-9.87 |
1 |
4 |
0 |
55 |
310.202 |
4 |
↓
|
|
|
Analogs
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Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
3.48 |
11.59 |
-14.78 |
0 |
5 |
0 |
53 |
322.393 |
3 |
↓
|
|
|
Analogs
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191386
-
Draw
Identity
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Type
pH range
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xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
3.31 |
8.36 |
-58.54 |
1 |
4 |
-1 |
69 |
313.16 |
3 |
↓
|
|
|
Analogs
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34558666
-
Draw
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pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
3.14 |
6.62 |
-10.54 |
0 |
3 |
0 |
39 |
257.314 |
2 |
↓
|
|
|
Analogs
-
522284
-
-
36349099
-
Draw
Identity
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Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.01 |
0.02 |
-51.41 |
1 |
5 |
1 |
46 |
312.393 |
4 |
↓
|
|
|
Analogs
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6351197
-
Draw
Identity
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Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.89 |
-2.94 |
-19.72 |
2 |
7 |
0 |
92 |
305.363 |
5 |
↓
|
|
|
Analogs
-
12042359
-
-
16737446
-
Draw
Identity
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70%
Vendors
And 8 More
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
3.26 |
-4.95 |
-9.28 |
0 |
4 |
0 |
40 |
316.426 |
3 |
↓
|
|
|
Analogs
-
39975222
-
-
39975223
-
Draw
Identity
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And 6 More
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Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
3.30 |
-2.6 |
-12.31 |
2 |
4 |
0 |
54 |
253.733 |
2 |
↓
|
|
|
Analogs
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Identity
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pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.30 |
4.66 |
-8.62 |
2 |
4 |
0 |
54 |
261.712 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
2.30 |
5.06 |
-36.99 |
3 |
4 |
1 |
55 |
262.72 |
3 |
↓
|
|
|
Analogs
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Identity
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Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.57 |
7.04 |
-15.85 |
1 |
4 |
0 |
55 |
288.13 |
6 |
↓
|
Ref
Reference (pH 7)
|
2.57 |
6.62 |
-10.31 |
1 |
4 |
0 |
55 |
288.13 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
2.57 |
7.24 |
-51.69 |
2 |
4 |
1 |
60 |
289.138 |
6 |
↓
|
|
|
Analogs
Draw
Identity
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Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.80 |
5.34 |
-11.22 |
0 |
5 |
0 |
50 |
338.454 |
4 |
↓
|
|
|
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Type
pH range
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xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
3.06 |
-4.43 |
-13.34 |
1 |
5 |
0 |
64 |
343.763 |
4 |
↓
|
|
|
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xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
3.07 |
10.89 |
-43.85 |
2 |
4 |
1 |
37 |
342.438 |
6 |
↓
|
|
|
Analogs
-
6597359
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pH range
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xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.95 |
2.91 |
-11.96 |
1 |
5 |
0 |
65 |
299.392 |
5 |
↓
|
|
|
Analogs
-
8439395
-
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Popular Name:
2-(3-cyano-4,9,9-trimethyl-1,4,9,9a-tetrahydro-2H-pyrrolo[3,2-b]quinolin-2-ylidene)malononitrile
2-(3-cyano-4,9,9-trimethyl-1,4,9…
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Vendors
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
3.12 |
8.17 |
-16.29 |
1 |
5 |
0 |
87 |
301.353 |
0 |
↓
|
|
|
Analogs
-
8439398
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Popular Name:
2-(3-cyano-4,9,9-trimethyl-1,4,9,9a-tetrahydro-2H-pyrrolo[3,2-b]quinolin-2-ylidene)malononitrile
2-(3-cyano-4,9,9-trimethyl-1,4,9…
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Vendors
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
3.12 |
8.17 |
-16.28 |
1 |
5 |
0 |
87 |
301.353 |
0 |
↓
|
|
|
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Popular Name:
N'-[1,3-dimethyl-2,6-dioxo-5-(1,2,2-tricyanovinyl)-1,2,3,6-tetrahydro-4-pyrimidinyl]-N,N-dimethylimidoformamide
N'-[1,3-dimethyl-2,6-dioxo-5-(1,…
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Vendors
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
-1.01 |
5.74 |
-13.5 |
0 |
9 |
0 |
130 |
311.305 |
3 |
↓
|
|
|
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pH range
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xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.85 |
1.66 |
-8.78 |
0 |
3 |
0 |
47 |
277.073 |
0 |
↓
|
|
|
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Type
pH range
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xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
3.02 |
2.58 |
-52.38 |
0 |
6 |
-1 |
104 |
345.286 |
3 |
↓
|
|
|
Analogs
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21649584
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Type
pH range
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xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.09 |
8.09 |
-23.97 |
1 |
5 |
0 |
63 |
279.299 |
2 |
↓
|
|
|
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Identity
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Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.26 |
3.94 |
-24.13 |
1 |
7 |
0 |
89 |
349.412 |
7 |
↓
|
Lo
Low (pH 4.5-6)
|
1.26 |
4.34 |
-49.77 |
2 |
7 |
1 |
90 |
350.42 |
7 |
↓
|
|
|
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Identity
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pH range
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xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
3.46 |
-0.74 |
-21.52 |
2 |
5 |
0 |
63 |
329.425 |
7 |
↓
|
Lo
Low (pH 4.5-6)
|
3.46 |
-0.69 |
-35.66 |
3 |
5 |
1 |
64 |
330.433 |
7 |
↓
|
|
|
Analogs
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6310620
-
-
26387469
-
-
33778082
-
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Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.77 |
4.08 |
-15.72 |
2 |
5 |
0 |
75 |
338.454 |
7 |
↓
|
|
|
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pH range
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xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.11 |
7.45 |
-48.9 |
2 |
12 |
-1 |
165 |
340.283 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
1.11 |
8 |
-25.42 |
3 |
12 |
0 |
163 |
341.291 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
0.98 |
7.57 |
-47.73 |
2 |
12 |
-1 |
167 |
340.283 |
6 |
↓
|
|
|
Analogs
-
694123
-
-
279344
-
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Identity
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Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.37 |
7.25 |
-15.07 |
3 |
6 |
0 |
86 |
339.424 |
5 |
↓
|
|
|
Analogs
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6433991
-
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Identity
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Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
3.10 |
7.28 |
-19.64 |
2 |
4 |
0 |
58 |
320.458 |
6 |
↓
|
|
|
Analogs
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pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.78 |
8.48 |
-18.74 |
1 |
4 |
0 |
59 |
342.464 |
4 |
↓
|
|
|
Analogs
-
6499509
-
Draw
Identity
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Vendors
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
3.44 |
6.85 |
-48.27 |
2 |
6 |
-1 |
92 |
280.377 |
7 |
↓
|
|
|
Analogs
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pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.62 |
5.52 |
-21.04 |
1 |
5 |
0 |
66 |
324.446 |
5 |
↓
|
|
|
Analogs
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Identity
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Type
pH range
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xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.84 |
5.36 |
-58.27 |
0 |
5 |
-1 |
78 |
290.32 |
4 |
↓
|
|