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

• ChemBase ID: 74548
• Molecular Formular: C17H11NO4
• Molecular Mass: 293.27354
• Monoisotopic Mass: 293.06880784
• SMILES: N(c1cc(ccc1)C(=O)O)/C=C/1\C(=O)c2c(cccc2)C1=O
• Canonical SMILES: OC(=O)c1cccc(c1)N/C=C/1\C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C17H11NO4/c19-15-12-6-1-2-7-13(12)16(20)14(15)9-18-11-5-3-4-10(8-11)17(21)22/h1-9,18H,(H,21,22)
• InChIKey: VRPYJIICVOYEQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00245538
• PubChem SID: 162039467
• PubChem CID: 2735215

CALCULATED PROPERTIES

• Acid pKa: 4.749461
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3360776
• LogD (pH = 7.4): -0.4407094
• Log P: 2.156895
• Molar Refractivity: 82.1663 cm^3
• Polarizability: 29.897596 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant