UCSF

ZINC00393706

Substance Information

In ZINC since Heavy atoms Benign functionality
July 24th, 2004 10 No

CAS Number: 94-69-9

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) 1.58 3.53 -9.1 1 2 0 29 135.166 1

Vendor Notes

Note Type Comments Provided By
Boiling_Point 287-289? Alfa-Aesar
Boiling_Point 287-289° Alfa-Aesar
mp 53 MolMall (formerly Molecular Diversity Preservation International)
Melting_Point 58-60? Alfa-Aesar
Melting_Point 58-60° Alfa-Aesar
MP 61 TCI

Activity (Go SEA)

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