UCSF

ZINC18217739

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 4th, 2008 19 No

Popular Name: 2-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-one 2-(4-nitrophenyl)-5-(trifluorome…

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CAS Number: 692281-44-0

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) 2.29 6.3 -8.43 0 6 0 78 273.17 3 ↓
Ref Reference (pH 7) 2.20 6.01 -10.35 1 6 0 84 273.17 3 ↓
Mid Mid (pH 6-8) 2.66 4.17 -9.45 1 6 0 84 273.17 3 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID US5750550; WO1997010243A1; WO1999051580A1 IBM Patent Data

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