UCSF

ZINC08294967

Substance Information

In ZINC since Heavy atoms Benign functionality
July 7th, 2006 9 Yes

CAS Numbers: 1122-81-2 , 1701-69-5

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) 1.95 4.94 -3.49 0 1 0 13 121.183 2
Lo Low (pH 4.5-6) 1.95 5.22 -29.99 1 1 1 14 122.191 2

Vendor Notes

Note Type Comments Provided By
BP 190 TCI
Purity 95% Fluorochem
Purity 98% APIChem
PUBCHEM_PATENT_ID WO2000014095A1; WO2000038666A2 IBM Patent Data

Activity (Go SEA)

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