UCSF

ZINC12503272

Substance Information

In ZINC since Heavy atoms Benign functionality
May 16th, 2008 15 Yes

CAS Numbers: 54-12-6 , 73-22-3

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) -1.22 3.24 -69.64 4 4 1 82 205.237 3
Hi High (pH 8-9.5) -1.22 2.98 -44.2 3 4 0 80 204.229 3

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.36e+00 g/l DrugBank-experimental

Activity (Go SEA)

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