UCSF

ZINC13130022

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 29th, 2008 16 No

Popular Name: 1H-indole-2,3-dione 3-(N-methylthiosemicarbazone) 1H-indole-2,3-dione 3-(N-methylt…

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Other Names:

MFCD00770224

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) 1.49 2.96 -12.23 3 5 0 69 234.284 3 ↓
Ref Reference (pH 7) 1.49 3.11 -14.16 3 5 0 69 234.284 3 ↓
Hi High (pH 8-9.5) 1.95 1.29 -46.77 2 5 -1 72 233.276 3 ↓
Hi High (pH 8-9.5) 1.95 1.03 -43.18 2 5 -1 72 233.276 3 ↓
Mid Mid (pH 6-8) 2.44 -1.27 -16.75 3 5 0 75 234.284 2 ↓
Mid Mid (pH 6-8) 2.44 -0.46 -13.46 3 5 0 75 234.284 2 ↓
Mid Mid (pH 6-8) 2.44 -0.62 -13.08 3 5 0 75 234.284 2 ↓
Mid Mid (pH 6-8) 2.44 0.67 -33.92 3 5 0 75 234.284 2 ↓
Mid Mid (pH 6-8) 2.44 1.09 -22.38 3 5 0 75 234.284 2 ↓
Mid Mid (pH 6-8) 2.44 0.43 -32.39 3 5 0 75 234.284 2 ↓
Mid Mid (pH 6-8) 2.44 1.31 -33.2 4 5 1 76 235.292 2 ↓
Mid Mid (pH 6-8) 2.44 0.9 -18.42 3 5 0 75 234.284 2 ↓
Lo Low (pH 4.5-6) 2.44 0.95 -21.22 3 5 0 75 234.284 2 ↓

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