UCSF

ZINC06505509

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) 0.58 5.53 -37.29 7 5 1 100 214.199 4
Mid Mid (pH 6-8) 0.58 5.67 -6.79 6 5 0 98 213.191 4
Mid Mid (pH 6-8) 0.58 5.56 -4.55 6 5 0 98 213.191 4
Lo Low (pH 4.5-6) 0.45 4.69 -14.44 7 5 0 102 214.199 3
Lo Low (pH 4.5-6) 0.45 5.34 -7.52 6 5 0 100 213.191 3

Vendor Notes

Note Type Comments Provided By
melting_point 2.550000000000000e+002 - 2.580000000000000e+002 KeyOrganics
MP 226-228° Matrix Scientific
melting_point 255 - 258 KeyOrganics
Warnings Irritant Matrix Scientific
PUBCHEM_PATENT_ID US4183956; US4219567; US4283555 IBM Patent Data

Activity (Go SEA)

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