UCSF

ZINC04529467

Substance Information

In ZINC since Heavy atoms Benign functionality
December 7th, 2005 9 Yes

CAS Number: 4444-67-1

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) 2.74 0.66 -32.4 2 1 1 16 130.255 5

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0112776A2; US4684652; US4711890 IBM Patent Data
Warnings IRRITANT Matrix Scientific

Activity (Go SEA)

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