UCSF

ZINC13518235

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) -0.12 -0.82 -55.23 5 6 1 102 152.137 0
Hi High (pH 8-9.5) 0.34 -3.23 -62.94 3 6 -1 104 150.121 0
Hi High (pH 8-9.5) 0.34 -2.46 -35.05 3 6 -1 104 150.121 0
Hi High (pH 8-9.5) -0.12 -1.32 -19.87 4 6 0 100 151.129 0
Mid Mid (pH 6-8) -0.12 -0.82 -57.04 5 6 1 102 152.137 0

Vendor Notes

Note Type Comments Provided By
Mp [°C] 300 Acros Organics
PUBCHEM_PATENT_ID EP0219838A2; EP0236935A2; EP0521463A2; EP0521463A3; EP0866865A1; EP1019497A1; US5631259; WO1997018312A1; WO1998058057A1; WO1998058058A1; WO1999033971A1 IBM Patent Data
S phrase S24/25: Avoid contact with skin and eyes. Acros Organics

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

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