UCSF

ZINC33980812

Substance Information

In ZINC since Heavy atoms Benign functionality
August 6th, 2009 22 No

CAS Numbers: 117-39-5 , 6151-25-3

Other Names:

MFCD00006828

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) 0.53 -2.23 -15.4 4 7 0 124 302.238 1
Hi High (pH 8-9.5) 0.53 -0.54 -95.52 2 7 -2 130 300.222 1
Hi High (pH 8-9.5) 0.53 -0.47 -124.95 2 7 -2 130 300.222 1
Mid Mid (pH 6-8) 0.53 -1.46 -43.14 3 7 -1 127 301.23 1

Vendor Notes

Note Type Comments Provided By
Purity 95% Fluorochem
Purity 98% Fluorochem

Activity (Go SEA)

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

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