UCSF

ZINC22052994

Substance Information

In ZINC since Heavy atoms Benign functionality
December 12th, 2008 20 Yes

CAS Numbers: 2946-39-6 , 3001-45-4

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) 0.28 -4.17 -18.29 5 9 0 140 346.141 2

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0169775A1; EP0346400A1; EP0483249A1; EP0499291A1; EP0586523A1; EP0599987A1; EP0702675A1; EP0704215A2; EP0704215A3; EP0708781A1; EP0716604A1; EP0742790A1; EP0753525A1; EP0755255A1; EP0828750A1; EP1001786A1; EP1007057A1; US4038480; US4058659; US4091203; U IBM Patent Data

Activity (Go SEA)

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