Substance Information
| In ZINC since |
Heavy atoms |
Benign functionality |
| May 26th, 2011 |
28 |
No
|
Popular Name:
N-[(2R,7aS)-3-cyano-2,4,5,6,7,7a-hexahydrobenzothiophen-2-yl]-2-[[(2S)-5-nitro-2H-benzimidazol-2-yl]
N-[(2R,7aS)-3-cyano-2,4,5,6,7,7a…
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SMILES
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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)
|
3.26 |
7.52 |
-131.85 |
3 |
8 |
2 |
127 |
417.516 |
5 |
↓
|
Rings
-
2H-imidazole
-
2,5-dihydrothiophene
-
Methylenecyclohexane
-
(6-iminocyclohexa-2,4-dien-1-yli…
-
2H-benzimidazole
-
2,4,5,6,7,7a-hexahydrobenzothiop…
-
N-(2,4,5,6,7,7a-hexahydrobenzoth…
No pre-computed analogs available. Try a structural similarity search.
