UCSF

ZINC12407028

Substance Information

In ZINC since Heavy atoms Benign functionality
May 13th, 2008 14 Yes

CAS Numbers: 538-49-8 , 714-08-9 , [538-49-8] , [714-08-9]

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) 3.15 7.82 -5.8 0 1 0 13 181.238 2
Lo Low (pH 4.5-6) 3.15 8.16 -31.26 1 1 1 14 182.246 2

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0883016A1 IBM Patent Data

Activity (Go SEA)

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