UCSF

ZINC19685369

Substance Information

In ZINC since Heavy atoms Benign functionality
November 6th, 2008 14 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) -0.61 2.45 -36.59 2 4 1 37 198.29 2
Hi High (pH 8-9.5) -0.61 -0.09 -7.88 1 4 0 36 197.282 2
Mid Mid (pH 6-8) -0.61 3.82 -97.76 3 4 2 41 199.298 2

Vendor Notes

Note Type Comments Provided By
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
PUBCHEM_PATENT_ID US6156752 IBM Patent Data

Activity (Go SEA)

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