UCSF

ZINC34227208

Substance Information

In ZINC since Heavy atoms Benign functionality
August 13th, 2009 16 Yes

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) -0.05 0.79 -96 6 4 2 81 216.288 3
Hi High (pH 8-9.5) -0.05 -0.01 -6.58 4 4 0 78 214.272 3
Mid Mid (pH 6-8) -0.05 0.39 -47.83 5 4 1 79 215.28 3

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID US5162508; US5346996; US5457185; US5534622 IBM Patent Data

Activity (Go SEA)

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