ZINC 12

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.83	2.09	-16.87	5	6	0	103	249.299	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.37	0.07	-58.71	4	6	-1	106	248.291	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.83	2.42	-45.1	6	6	1	104	250.307	2	↓ MOL2 SDF SMILES Flexibase

1950532

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-1.49	-5.64	-56.42	4	6	-1	107	176.177	4	↓ MOL2 SDF SMILES Flexibase

8652769

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And 2 More

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.34	4.01	-11.84	4	4	0	70	182.614	0	↓ MOL2 SDF SMILES Flexibase

42762239

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PubChem
- 47235764

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.72	2.3	-13.05	2	7	0	97	243.226	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.79	0.27	-46.09	1	7	-1	103	242.218	2	↓ MOL2 SDF SMILES Flexibase

32113227

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259628

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And 10 More

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.35	4.17	-13.27	2	5	0	75	241.25	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.35	5.02	-61.51	1	5	-1	77	240.242	3	↓ MOL2 SDF SMILES Flexibase

45928415

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.86	4.53	-31.59	3	4	0	80	222.631	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.86	4.12	-43.42	2	4	-1	79	221.623	1	↓ MOL2 SDF SMILES Flexibase

75337280

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And 1 More

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.36	4.83	-8.84	2	4	0	58	235.331	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.36	4.88	-7.76	2	4	0	58	235.331	3	↓ MOL2 SDF SMILES Flexibase

73639830

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Molport BB
- MolPort-035-937-398
PBMR Labs Building Blocks
- RBK_059722

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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 (Å²)	MWT Molecular weight (g/mol)	DL
Ref Reference (pH 7)	0.39	0.01	-8.56	5	4	0	81	162.196	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.39	0.01	-9.37	5	4	0	81	162.196	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.39	0.45	-27.55	6	4	1	82	163.204	↓ MOL2 SDF SMILES Flexibase

19203309

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And 2 More

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-2.19	-2.96	-60.11	3	7	-1	119	195.091	2	↓ MOL2 SDF SMILES Flexibase

13220255

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41669752
5387336

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And 1 More

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.60	7.49	-18.29	0	6	0	77	236.256	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.60	8.03	-97.58	2	6	2	79	238.272	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.60	7.63	-42.05	1	6	1	78	237.264	3	↓ MOL2 SDF SMILES Flexibase

3160824

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Popular Name: BLAH BLAH

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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 (Å²)	MWT Molecular weight (g/mol)	DL
Ref Reference (pH 7)	0.86	2.01	-6.97	2	10	0	135	218.136	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.87	1.54	-8.91	2	10	0	135	218.136	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.86	1.61	-27.25	1	10	-1	134	217.128	↓ MOL2 SDF SMILES Flexibase

39470732

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None

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.52	-1.81	-10.58	3	8	0	104	242.264	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.52	-1.82	-39.19	2	8	-1	103	241.256	4	↓ MOL2 SDF SMILES Flexibase

568059

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.53	-1.48	-11.63	3	4	0	67	239.278	3	↓ MOL2 SDF SMILES Flexibase

65748820

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Toronto Research Chemicals
- T293687
- T293685

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.27	2.99	-21.92	3	7	0	96	221.22	0	↓ MOL2 SDF SMILES Flexibase

47930942

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None

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.09	0.33	-9.37	3	5	0	81	240.303	4	↓ MOL2 SDF SMILES Flexibase

19851150

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8729881

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Key Organics Building Blocks
- DA-0921

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.51	-2.92	-44.34	1	6	-1	98	189.172	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.51	-1.82	-112.12	0	6	-2	101	188.164	1	↓ MOL2 SDF SMILES Flexibase

7306605

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And 5 More

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.03	5.24	-10.69	2	5	0	73	236.271	4	↓ MOL2 SDF SMILES Flexibase

13135988

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12436899

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And 15 More

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.84	0.95	-11.27	2	5	0	73	234.255	2	↓ MOL2 SDF SMILES Flexibase

26516842

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34463422
12890186

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And 7 More

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.73	0.39	-11.23	3	5	0	81	200.219	3	↓ MOL2 SDF SMILES Flexibase

71780911

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None

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.99	-1.06	-10.14	2	5	0	80	247.316	4	↓ MOL2 SDF SMILES Flexibase

71780884

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Popular Name: methyl methyl

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SureChEMBL
- SCHEMBL7032454

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.42	1.08	-15.89	2	6	0	96	245.256	4	↓ MOL2 SDF SMILES Flexibase

2482876

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And 15 More

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.59	-1.86	-19.82	2	5	0	79	226.257	3	↓ MOL2 SDF SMILES Flexibase

72099318

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.78	5.11	-7.19	1	4	0	51	201.295	5	↓ MOL2 SDF SMILES Flexibase

4533715

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4533713

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None

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-2.98	-2.53	-42.44	4	6	0	113	186.167	3	↓ MOL2 SDF SMILES Flexibase

78939639

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None

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.09	-2.49	-16.71	4	7	0	105	228.252	4	↓ MOL2 SDF SMILES Flexibase

2445008

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And 11 More

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.22	7.83	-15.71	0	4	0	57	242.23	3	↓ MOL2 SDF SMILES Flexibase

76032855

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None

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.75	5.94	-8.64	2	6	0	87	249.27	3	↓ MOL2 SDF SMILES Flexibase

71780852

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None

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.24	4.63	-9.47	1	5	0	69	239.167	3	↓ MOL2 SDF SMILES Flexibase

73051763

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None

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.79	-0.49	-14.73	4	7	0	121	239.231	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.79	0.5	-52.16	3	7	-1	124	238.223	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.79	0.77	-57.78	5	7	1	126	240.239	5	↓ MOL2 SDF SMILES Flexibase