UCSF

ZINC04530132

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Substance Information

In ZINC since Heavy atoms Benign functionality
December 7th, 2005 15 No

Popular Name: Benzoic acid, 2-amino-3,6-dimethyl-5-nitro- (9CI) Benzoic acid, 2-amino-3,6-dimeth…

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CAS Number: 202131-72-4

Other Names:

MFCD00182453

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) 1.63 -0.22 -46.88 2 6 -1 111 209.181 2 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID WO2000001692A1 IBM Patent Data

Activity (Go SEA)

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