UCSF

ZINC00804088

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 26th, 2004 29 Yes

Popular Name: 2-{[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl}-6-(tert-butyl)-4-(trifluoromethyl)nicotinonitrile 2-{[2-(1,3-benzodioxol-5-yl)-2-o…

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CAS Number: 625377-40-4

Other Names:

MFCD03697855

Download: MOL2 SDF SMILES Flexibase

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) 5.37 4.06 -15.04 0 5 0 72 422.428 6 ↓
Lo Low (pH 4.5-6) 5.37 4.19 -53.14 1 5 1 73 423.436 6 ↓

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Analogs ( Draw Identity 99% 90% 80% 70% )