UCSF

ZINC01081211

Substance Information

In ZINC since Heavy atoms Benign functionality
August 8th, 2004 11 Yes

CAS Numbers: 104870-56-6 , 7786-67-6

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) 2.65 -0.24 -2.54 1 1 0 20 154.253 1

Vendor Notes

Note Type Comments Provided By
Boiling_Point 90-92?/12mm Alfa-Aesar
Boiling_Point 90-92°/12mm Alfa-Aesar
PUBCHEM_PATENT_ID EP0790883A1; EP0790883B1; EP0837759B1; EP0837760B1; US5653971; US5713131; WO1996013360A1; WO1997002116A1 IBM Patent Data

Activity (Go SEA)

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