UCSF

ZINC23329815

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Substance Information

In ZINC since Heavy atoms Benign functionality
December 29th, 2008 24 Yes

Popular Name: MELLITIC ACID MELLITIC ACID

Find On: PubMed — Wikipedia — Google

CAS Number: 517-60-2

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) -0.92 7.39 -469.87 1 12 -5 238 337.128 6 ↓
Mid Mid (pH 6-8) -0.92 8.25 -643.06 0 12 -6 241 336.12 6 ↓
Lo Low (pH 4.5-6) -0.92 5.73 -316.15 2 12 -4 235 338.136 6 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 2.04e-01 g/l DrugBank-experimental
MP 300 - 302 Enamine Building Blocks
MP 300...302 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks

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