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

• ChemBase ID: 122938
• Molecular Formular: C15H10N2O3
• Molecular Mass: 266.2515
• Monoisotopic Mass: 266.06914219
• SMILES: n1(c(=O)c2c(cn1)cccc2)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)n1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C15H10N2O3/c18-14-13-4-2-1-3-11(13)9-16-17(14)12-7-5-10(6-8-12)15(19)20/h1-9H,(H,19,20)
• InChIKey: OQMJTTODFHRUPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217291
• PubChem CID: 16777998

CALCULATED PROPERTIES

• Acid pKa: 3.9855225
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0057201
• LogD (pH = 7.4): -0.6382086
• Log P: 2.5291064
• Molar Refractivity: 74.108 cm^3
• Polarizability: 27.092829 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true