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)	2.71	5.95	-5.65	1	2	0	25	230.336	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.71	6.4	-32.01	2	2	1	26	231.344	2	↓ MOL2 SDF SMILES Flexibase

61324306

Analogs

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Popular Name: N-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyridin-3-amine N-[(4S)-4,5,6,7-tetrahydrobenzot…

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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)	2.71	5.78	-5.61	1	2	0	25	230.336	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.71	6.24	-31.3	2	2	1	26	231.344	2	↓ MOL2 SDF SMILES Flexibase

61325987

Analogs

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Popular Name: 6-methylsulfonyl-N-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyridin-3-amine 6-methylsulfonyl-N-[(4R)-4,5,6,7…

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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	3.33	-14.77	1	4	0	59	308.428	3	↓ MOL2 SDF SMILES Flexibase

61325989

Analogs

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Popular Name: 6-methylsulfonyl-N-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyridin-3-amine 6-methylsulfonyl-N-[(4S)-4,5,6,7…

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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	3.17	-14.17	1	4	0	59	308.428	3	↓ MOL2 SDF SMILES Flexibase

61326073

Analogs

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Popular Name: N4,N4-dimethyl-N3-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyridine-3,4-diamine N4,N4-dimethyl-N3-[(4R)-4,5,6,7-…

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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	7.59	-31.24	2	3	1	29	274.413	3	↓ MOL2 SDF SMILES Flexibase

61326074

Analogs

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Popular Name: N4,N4-dimethyl-N3-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyridine-3,4-diamine N4,N4-dimethyl-N3-[(4S)-4,5,6,7-…

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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	7.44	-30.42	2	3	1	29	274.413	3	↓ MOL2 SDF SMILES Flexibase

61326083

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methoxy-N4,N4-dimethyl-N3-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyridine-3,4-diamine 2-methoxy-N4,N4-dimethyl-N3-[(4R…

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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)	2.92	7.09	-29.32	2	4	1	39	304.439	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.92	6.18	-4.24	1	4	0	37	303.431	4	↓ MOL2 SDF SMILES Flexibase

61326084

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methoxy-N4,N4-dimethyl-N3-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyridine-3,4-diamine 2-methoxy-N4,N4-dimethyl-N3-[(4S…

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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)	2.92	6.11	-30.14	2	4	1	39	304.439	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.92	5.19	-5.03	1	4	0	37	303.431	4	↓ MOL2 SDF SMILES Flexibase

61326556

Analogs

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Popular Name: 6-(2-methoxyethoxy)-N-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyridin-3-amine 6-(2-methoxyethoxy)-N-[(4R)-4,5,…

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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)	3.00	4.6	-7.96	1	4	0	43	304.415	6	↓ MOL2 SDF SMILES Flexibase

61326559

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(2-methoxyethoxy)-N-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyridin-3-amine 6-(2-methoxyethoxy)-N-[(4S)-4,5,…

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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)	3.00	4.46	-7.65	1	4	0	43	304.415	6	↓ MOL2 SDF SMILES Flexibase

61326630

Analogs

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Popular Name: 2-chloro-N-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyridin-3-amine 2-chloro-N-[(4R)-4,5,6,7-tetrahy…

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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)	3.52	6.53	-6.46	1	2	0	25	264.781	2	↓ MOL2 SDF SMILES Flexibase

61326633

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyridin-3-amine 2-chloro-N-[(4S)-4,5,6,7-tetrahy…

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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)	3.52	6.4	-5.82	1	2	0	25	264.781	2	↓ MOL2 SDF SMILES Flexibase

61326637

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N2,N2-dimethyl-N5-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyridine-2,5-diamine N2,N2-dimethyl-N5-[(4R)-4,5,6,7-…

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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)	3.16	7.87	-27.27	2	3	1	29	274.413	3	↓ MOL2 SDF SMILES Flexibase

61326638

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N2,N2-dimethyl-N5-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyridine-2,5-diamine N2,N2-dimethyl-N5-[(4S)-4,5,6,7-…

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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)	3.16	7.74	-26.72	2	3	1	29	274.413	3	↓ MOL2 SDF SMILES Flexibase

61326801

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N2,N2-diethyl-N5-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyridine-2,5-diamine N2,N2-diethyl-N5-[(4R)-4,5,6,7-t…

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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)	3.91	9.76	-26.64	2	3	1	29	302.467	5	↓ MOL2 SDF SMILES Flexibase

61326803

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N2,N2-diethyl-N5-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyridine-2,5-diamine N2,N2-diethyl-N5-[(4S)-4,5,6,7-t…

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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)	3.91	9.63	-26.14	2	3	1	29	302.467	5	↓ MOL2 SDF SMILES Flexibase

61326849

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-ethoxy-N-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyridin-3-amine 2-ethoxy-N-[(4R)-4,5,6,7-tetrahy…

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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)	3.27	5.56	-6.02	1	3	0	34	274.389	4	↓ MOL2 SDF SMILES Flexibase

61326852

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-ethoxy-N-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyridin-3-amine 2-ethoxy-N-[(4S)-4,5,6,7-tetrahy…

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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)	3.27	5.42	-5.58	1	3	0	34	274.389	4	↓ MOL2 SDF SMILES Flexibase

61326858

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N2,N2-dimethyl-N3-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyridine-2,3-diamine N2,N2-dimethyl-N3-[(4R)-4,5,6,7-…

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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)	2.94	8.36	-28.38	2	3	1	29	274.413	3	↓ MOL2 SDF SMILES Flexibase

61326861

Analogs

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Popular Name: N2,N2-dimethyl-N3-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyridine-2,3-diamine N2,N2-dimethyl-N3-[(4S)-4,5,6,7-…

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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)	2.94	8.24	-27.98	2	3	1	29	274.413	3	↓ MOL2 SDF SMILES Flexibase

61327262

Analogs

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Popular Name: 2-methoxy-N-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyridin-3-amine 2-methoxy-N-[(4R)-4,5,6,7-tetrah…

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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)	2.90	4.62	-6.13	1	3	0	34	260.362	3	↓ MOL2 SDF SMILES Flexibase

61327268

Analogs

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Popular Name: 2-methoxy-N-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyridin-3-amine 2-methoxy-N-[(4S)-4,5,6,7-tetrah…

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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)	2.90	4.48	-5.7	1	3	0	34	260.362	3	↓ MOL2 SDF SMILES Flexibase

61328861

Analogs

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Popular Name: 2-isopropoxy-N-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyridin-3-amine 2-isopropoxy-N-[(4R)-4,5,6,7-tet…

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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)	3.63	6.49	-5.8	1	3	0	34	288.416	4	↓ MOL2 SDF SMILES Flexibase

61328863

Analogs

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Popular Name: 2-isopropoxy-N-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyridin-3-amine 2-isopropoxy-N-[(4S)-4,5,6,7-tet…

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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)	3.63	6.35	-5.35	1	3	0	34	288.416	4	↓ MOL2 SDF SMILES Flexibase

61360925

Analogs

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Popular Name: N5-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyridine-2,5-diamine N5-[(4R)-4,5,6,7-tetrahydrobenzo…

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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)	2.54	5.12	-29.71	4	3	1	52	246.359	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.54	4.66	-6.05	3	3	0	51	245.351	2	↓ MOL2 SDF SMILES Flexibase

61360926

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N5-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyridine-2,5-diamine N5-[(4S)-4,5,6,7-tetrahydrobenzo…

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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)	2.54	5	-29.23	4	3	1	52	246.359	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.54	4.52	-5.97	3	3	0	51	245.351	2	↓ MOL2 SDF SMILES Flexibase

61364098

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-nitro-N-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyridin-3-amine 6-nitro-N-[(4R)-4,5,6,7-tetrahyd…

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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)	3.02	7.64	-12.2	1	5	0	71	275.333	3	↓ MOL2 SDF SMILES Flexibase

61364099

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-nitro-N-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyridin-3-amine 6-nitro-N-[(4S)-4,5,6,7-tetrahyd…

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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)	3.02	7.47	-12.17	1	5	0	71	275.333	3	↓ MOL2 SDF SMILES Flexibase

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