UCSF

ZINC32497016

Substance Information

In ZINC since Heavy atoms Benign functionality
May 1st, 2009 14 Yes

CAS Number: 31788-97-3

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) 1.48 5.25 -120.04 4 2 2 32 194.322 5
Mid Mid (pH 6-8) 1.48 4.87 -28.66 3 2 1 30 193.314 5
Mid Mid (pH 6-8) 1.48 3.98 -44.97 3 2 1 31 193.314 5

Vendor Notes

Note Type Comments Provided By
MP 194 - 196 Enamine Building Blocks
MP 194...196 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
PUBCHEM_PATENT_ID EP0324791A1; EP0324791B1 IBM Patent Data
Warnings IRRITANT Matrix Scientific

Activity (Go SEA)

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