UCSF

ZINC39118285

Substance Information

In ZINC since Heavy atoms Benign functionality
February 5th, 2010 8 Yes

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) -0.08 0.09 -7.26 3 4 0 78 108.104 0
Ref Reference (pH 7) -0.52 0.77 -41.7 3 4 1 76 109.112 0
Mid Mid (pH 6-8) -0.52 0.64 -11.88 2 4 0 75 108.104 0
Mid Mid (pH 6-8) -0.08 0.11 -5.29 3 4 0 78 108.104 0

Vendor Notes

Note Type Comments Provided By
melting_point 120 - 121 KeyOrganics
MP 120-121° Matrix Scientific
Purity 95% Fluorochem
Purity 95+% Matrix Scientific
PUBCHEM_PATENT_ID EP0942904A1; WO1998024769A1 IBM Patent Data
Warnings IRRITANT Matrix Scientific

Activity (Go SEA)

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

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