UCSF

ZINC13408033

Substance Information

In ZINC since Heavy atoms Benign functionality
June 18th, 2008 21 No

Other Names:

MFCD11227226

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) 2.68 1.9 -39.88 1 8 -1 119 300.176 4
Mid Mid (pH 6-8) 3.41 1.35 -115.33 0 8 -2 121 299.168 4
Mid Mid (pH 6-8) 3.41 0.48 -102.62 0 8 -2 121 299.168 4
Lo Low (pH 4.5-6) 2.23 3.53 -8.35 2 8 0 116 301.184 4
Lo Low (pH 4.5-6) 3.41 0.68 -9.57 2 8 0 119 301.184 4
Lo Low (pH 4.5-6) 2.96 3.38 -17.84 2 8 0 119 301.184 4
Lo Low (pH 4.5-6) 3.41 -0.02 -9.08 2 8 0 119 301.184 4
Lo Low (pH 4.5-6) 2.96 1.98 -15.23 2 8 0 119 301.184 4

Vendor Notes

Note Type Comments Provided By
mp 253 MolMall (formerly Molecular Diversity Preservation International)
Purity 95% Fluorochem

Activity (Go SEA)

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

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