UCSF

ZINC06072455

Substance Information

In ZINC since Heavy atoms Benign functionality
March 4th, 2006 17 Yes

CAS Numbers: 4449-43-8 , [4449-43-8]

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) -1.43 -4.55 -11 3 7 0 105 242.231 2

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0122151A2; US4783402 IBM Patent Data

Activity (Go SEA)

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