UCSF

ZINC21992527

Substance Information

In ZINC since Heavy atoms Benign functionality
December 11th, 2008 17 Yes

CAS Number: 4097-22-7

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) -1.00 0.03 -116.83 6 7 2 101 239.279 2
Mid Mid (pH 6-8) -1.00 -0.3 -40.56 5 7 1 99 238.271 2
Mid Mid (pH 6-8) -1.00 -0.46 -47.29 5 7 1 99 238.271 2
Mid Mid (pH 6-8) -1.00 -0.79 -16.18 4 7 0 98 237.263 2
Mid Mid (pH 6-8) -1.00 -0.38 -35.5 5 7 1 99 238.271 2
Lo Low (pH 4.5-6) -1.00 -0.06 -112.38 6 7 2 101 239.279 2
Lo Low (pH 4.5-6) -1.00 0.07 -121.47 6 7 2 101 239.279 2

Activity (Go SEA)

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

No pre-computed analogs available. Try a structural similarity search.