3-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)benzoic acid

• ChemBase ID: 310689
• Molecular Formular: C16H12N2O3
• Molecular Mass: 280.27808
• Monoisotopic Mass: 280.08479225
• SMILES: n1(nc(c2c(c1=O)cccc2)C)c1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)n1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C16H12N2O3/c1-10-13-7-2-3-8-14(13)15(19)18(17-10)12-6-4-5-11(9-12)16(20)21/h2-9H,1H3,(H,20,21)
• InChIKey: WEOHRRADPCYDSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)benzoic acid
• IUPAC Traditional name: 3-(4-methyl-1-oxophthalazin-2-yl)benzoic acid
• Synonyms: 3-(4-methyl-1-oxophthalazin-2(1H)-yl)benzoic acid

Database IDs

• CAS Number: 296790-56-2
• MDL Number: MFCD00577826

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7376621
• LogD (pH = 7.4): -0.85559696
• Log P: 2.3742516
• Molar Refractivity: 77.9268 cm^3
• Polarizability: 28.928276 Å^3
• Polar Surface Area: 69.97 Å^2