UCSF

ZINC19732656

Substance Information

In ZINC since Heavy atoms Benign functionality
November 8th, 2008 7 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) -0.73 0.3 -111.87 5 2 2 44 102.181 3
Mid Mid (pH 6-8) -0.73 -1.03 -42.33 4 2 1 40 101.173 3
Mid Mid (pH 6-8) -0.73 -0.07 -33.51 4 2 1 43 101.173 3

Vendor Notes

Note Type Comments Provided By
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
PUBCHEM_PATENT_ID EP0333073A2; EP0614664A1; EP0614664B1; US5010108; US5519024; US5703081; US5889009 IBM Patent Data

Activity (Go SEA)

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