UCSF

ZINC23361502

Substance Information

In ZINC since Heavy atoms Benign functionality
December 30th, 2008 14 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) -0.67 -0.38 -130.18 6 3 2 59 193.294 2
Hi High (pH 8-9.5) -0.67 -0.95 -3.08 4 3 0 55 191.278 2
Mid Mid (pH 6-8) -0.67 -0.72 -45.78 5 3 1 57 192.286 2
Lo Low (pH 4.5-6) -0.67 1.79 -118.92 6 3 2 58 193.294 2

Vendor Notes

Note Type Comments Provided By
Purity 98% Fluorochem
PUBCHEM_PATENT_ID EP1049537A2; US6130349 IBM Patent Data

Activity (Go SEA)

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