UCSF

ZINC02003925

Substance Information

In ZINC since Heavy atoms Benign functionality
October 10th, 2004 9 Yes

CAS Numbers: 1321-35-3 , [543-82-8]

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) 2.05 -1.11 -39.85 3 1 1 27 130.255 5

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0722321A1; EP0722436A1; US5455262; US5470834 IBM Patent Data

Activity (Go SEA)

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