UCSF

ZINC55161959

Substance Information

In ZINC since Heavy atoms Benign functionality
December 11th, 2010 29 No

CAS Number: 200116-81-0

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) -0.22 5.49 -89.35 6 9 1 149 427.547 9
Ref Reference (pH 7) -0.22 5.6 -91.63 6 9 1 149 427.547 9
Hi High (pH 8-9.5) -0.22 6 -60.35 5 9 0 151 426.539 9
Hi High (pH 8-9.5) -0.22 5.55 -68.38 5 9 0 148 426.539 9
Hi High (pH 8-9.5) -0.22 5.32 -66.22 5 9 0 148 426.539 9
Hi High (pH 8-9.5) -0.22 5.77 -62.02 5 9 0 151 426.539 9
Hi High (pH 8-9.5) -0.22 5.16 -66.64 5 9 0 148 426.539 9

Vendor Notes

Note Type Comments Provided By
Purity 95% Fluorochem
Purity 95+% Matrix Scientific
Warnings IRRITANT Matrix Scientific

Activity (Go SEA)

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

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