UCSF

ZINC22048507

Substance Information

In ZINC since Heavy atoms Benign functionality
December 12th, 2008 20 No

CAS Number: 85-31-4

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) -0.95 -4.55 -65.38 5 9 -1 140 298.304 2
Mid Mid (pH 6-8) -1.67 -4.08 -34.82 6 9 0 142 299.312 2

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0038541A1; EP0215942A1; EP0215942B1; EP0216860A1; EP0216860B1; EP0233493A2; EP0238672A1; EP0348446A1; EP0348446B1; EP0353268A1; EP0353268B1; EP0404925B1; EP0414730A1; EP0414730B1; EP0506830A1; EP0506845B1; EP0570519A1; EP0570519B1; EP0586523A1; EP059466 IBM Patent Data

Activity (Go SEA)

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