UCSF

ZINC01708115

Substance Information

In ZINC since Heavy atoms Benign functionality
October 8th, 2004 26 Yes

CAS Number: 13122-99-1

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) 2.57 7.43 -47.51 2 7 -1 108 355.37 9

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID WO1997032580A1 IBM Patent Data

Activity (Go SEA)

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