UCSF

ZINC13116604

Substance Information

In ZINC since Heavy atoms Benign functionality
May 29th, 2008 19 Yes

CAS Number: 1005161-84-1

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) 2.89 8.48 -37.91 2 2 1 26 249.337 1
Mid Mid (pH 6-8) 2.89 8.02 -4.62 1 2 0 25 248.329 1

Vendor Notes

Note Type Comments Provided By
Warnings IRRITANT Matrix Scientific

Activity (Go SEA)

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