2-{[(1,3-dioxo-2,3-dihydro-1H-inden-2-ylidene)methyl]amino}-5-methylbenzoic acid

• ChemBase ID: 74553
• Molecular Formular: C18H13NO4
• Molecular Mass: 307.30012
• Monoisotopic Mass: 307.0844579
• SMILES: N(c1ccc(cc1C(=O)O)C)/C=C/1\C(=O)c2c(cccc2)C1=O
• Canonical SMILES: Cc1ccc(c(c1)C(=O)O)N/C=C/1\C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C18H13NO4/c1-10-6-7-15(13(8-10)18(22)23)19-9-14-16(20)11-4-2-3-5-12(11)17(14)21/h2-9,19H,1H3,(H,22,23)
• InChIKey: PYJFXWYLUAFDQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(1,3-dioxo-2,3-dihydro-1H-inden-2-ylidene)methyl]amino}-5-methylbenzoic acid
• IUPAC Traditional name: 2-{[(1,3-dioxoinden-2-ylidene)methyl]amino}-5-methylbenzoic acid
• Synonyms: 2-(((1,3-dioxoindan-2-ylidene)methyl)amino)-5-methylbenzoic acid

Database IDs

• MDL Number: MFCD00245541
• PubChem SID: 162039472
• PubChem CID: 2737655

CALCULATED PROPERTIES

• Acid pKa: 3.9542375
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.766852
• LogD (pH = 7.4): 0.13558955
• Log P: 3.3203163
• Molar Refractivity: 87.2075 cm^3
• Polarizability: 31.659306 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true