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ZINC Item

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36973834

Analogs

48442895
21560538
14517526
14517529

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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)	3.61	6.98	-9.85	1	5	0	56	271.368	3	↓ MOL2 SDF SMILES Flexibase

36973844

Analogs

48442895
21560538
14517526
14517529

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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)	4.30	7.64	-9.79	1	5	0	56	285.395	4	↓ MOL2 SDF SMILES Flexibase

36973852

Analogs

48442895
21560538
10083437
14518915
14518917

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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)	4.08	7.16	-9.6	1	5	0	56	271.368	3	↓ MOL2 SDF SMILES Flexibase

36973854

Analogs

48442895
21560538
10083437
14518915
14518917

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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)	4.08	6.85	-9.41	1	5	0	56	271.368	3	↓ MOL2 SDF SMILES Flexibase

36973856

Analogs

48442895
21560538
10083437
14518915
14518917

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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)	4.08	6.85	-9.47	1	5	0	56	271.368	3	↓ MOL2 SDF SMILES Flexibase

36973858

Analogs

48442895
21560538
10083437
14518915
14518917

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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)	4.08	7.15	-9.58	1	5	0	56	271.368	3	↓ MOL2 SDF SMILES Flexibase

36973860

Analogs

21560538
14517247
14517526
36430648

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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)	3.85	6.7	-9.58	1	5	0	56	271.368	3	↓ MOL2 SDF SMILES Flexibase

36973862

Analogs

21560538
14517247
14517526
36430648

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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)	3.85	6.99	-9.77	1	5	0	56	271.368	3	↓ MOL2 SDF SMILES Flexibase

36973864

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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)	3.85	7	-9.76	1	5	0	56	271.368	3	↓ MOL2 SDF SMILES Flexibase

36973866

Analogs

21560538
14517247
14517526
36430648

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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)	3.85	6.7	-9.65	1	5	0	56	271.368	3	↓ MOL2 SDF SMILES Flexibase

36973868

Analogs

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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)	4.32	7.47	-9.35	1	5	0	56	285.395	3	↓ MOL2 SDF SMILES Flexibase

36973871

Analogs

48442895
21560538
10083437
14518915
14518917

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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)	4.32	7.41	-9.35	1	5	0	56	285.395	3	↓ MOL2 SDF SMILES Flexibase

36973873

Analogs

48442895
21560538
10083437
14518915
14518917

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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)	4.32	7.46	-9.29	1	5	0	56	285.395	3	↓ MOL2 SDF SMILES Flexibase

36973933

Analogs

48442895
14517041
21560538
10083437
14517074

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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)	3.84	6.1	-9.63	1	5	0	56	257.341	3	↓ MOL2 SDF SMILES Flexibase

37102025

Analogs

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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)	4.79	7.37	-41.72	1	5	-1	65	284.387	5	↓ MOL2 SDF SMILES Flexibase

37102060

Analogs

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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)	3.54	5.96	-41.72	1	5	-1	65	256.333	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.54	6.04	-7.27	2	5	0	66	257.341	3	↓ MOL2 SDF SMILES Flexibase

37102065

Analogs

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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)	4.23	6.63	-41.72	1	5	-1	65	270.36	4	↓ MOL2 SDF SMILES Flexibase

37102071

Analogs

20496198

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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)	4.01	6.14	-41.52	1	5	-1	65	256.333	3	↓ MOL2 SDF SMILES Flexibase

37102072

Analogs

20496198

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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)	4.01	5.84	-40.91	1	5	-1	65	256.333	3	↓ MOL2 SDF SMILES Flexibase

37102073

Analogs

20496198

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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)	4.01	5.83	-40.87	1	5	-1	65	256.333	3	↓ MOL2 SDF SMILES Flexibase

37102074

Analogs

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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)	4.01	6.14	-41.51	1	5	-1	65	256.333	3	↓ MOL2 SDF SMILES Flexibase

37102075

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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)	3.78	5.68	-40.84	1	5	-1	65	256.333	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.78	5.77	-7.11	2	5	0	66	257.341	3	↓ MOL2 SDF SMILES Flexibase

37102076

Analogs

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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)	3.78	5.97	-41.67	1	5	-1	65	256.333	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.78	6.06	-7.17	2	5	0	66	257.341	3	↓ MOL2 SDF SMILES Flexibase

37102077

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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)	3.78	5.97	-41.61	1	5	-1	65	256.333	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.78	6.06	-7.16	2	5	0	66	257.341	3	↓ MOL2 SDF SMILES Flexibase

37102078

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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)	3.78	5.68	-40.82	1	5	-1	65	256.333	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.78	5.76	-7.11	2	5	0	66	257.341	3	↓ MOL2 SDF SMILES Flexibase

37102079

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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)	4.25	6.43	-41.03	1	5	-1	65	270.36	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.25	6.52	-6.87	2	5	0	66	271.368	3	↓ MOL2 SDF SMILES Flexibase

37102080

Analogs

20496198

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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)	4.25	6.39	-40.95	1	5	-1	65	270.36	3	↓ MOL2 SDF SMILES Flexibase

37102081

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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)	4.25	6.38	-40.9	1	5	-1	65	270.36	3	↓ MOL2 SDF SMILES Flexibase

37102126

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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)	3.77	5.07	-40.93	1	5	-1	65	242.306	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.77	5.16	-7.16	2	5	0	66	243.314	3	↓ MOL2 SDF SMILES Flexibase

37102131

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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)	4.43	6.55	-40.74	1	5	-1	65	284.387	3	↓ MOL2 SDF SMILES Flexibase

37102132

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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)	4.43	7.13	-41.97	1	5	-1	65	284.387	3	↓ MOL2 SDF SMILES Flexibase

37102133

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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)	4.43	7.13	-41.99	1	5	-1	65	284.387	3	↓ MOL2 SDF SMILES Flexibase

37102134

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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)	4.43	6.55	-40.71	1	5	-1	65	284.387	3	↓ MOL2 SDF SMILES Flexibase

37282227

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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)	3.31	5.44	-11.12	1	6	0	65	287.367	4	↓ MOL2 SDF SMILES Flexibase

37282229

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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)	3.31	5.14	-10.55	1	6	0	65	287.367	4	↓ MOL2 SDF SMILES Flexibase

37282231

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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)	3.31	5.14	-10.7	1	6	0	65	287.367	4	↓ MOL2 SDF SMILES Flexibase

37282232

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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)	3.31	5.44	-10.98	1	6	0	65	287.367	4	↓ MOL2 SDF SMILES Flexibase

37312912

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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)	3.24	4.41	-43.79	1	6	-1	74	272.332	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.24	4.5	-8.52	2	6	0	76	273.34	4	↓ MOL2 SDF SMILES Flexibase

37312913

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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)	3.24	4.11	-42.41	1	6	-1	74	272.332	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.24	4.2	-8.15	2	6	0	76	273.34	4	↓ MOL2 SDF SMILES Flexibase

37312914

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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)	3.24	4.11	-42.39	1	6	-1	74	272.332	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.24	4.19	-8.16	2	6	0	76	273.34	4	↓ MOL2 SDF SMILES Flexibase

37312915

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.24	4.41	-43.82	1	6	-1	74	272.332	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.24	4.5	-8.5	2	6	0	76	273.34	4	↓ MOL2 SDF SMILES Flexibase

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