UCSF

ZINC16029708

Substance Information

In ZINC since Heavy atoms Benign functionality
August 6th, 2008 10 Yes

CAS Numbers: 5336-08-3 , [104196-15-8]

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) -2.34 -5.28 -13.04 3 5 0 87 148.114 1
Mid Mid (pH 6-8) -1.86 -7.54 -45.93 3 5 -1 93 147.106 1

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID US4053015; WO1995023836A1 IBM Patent Data

Activity (Go SEA)

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