7-methyl-4-oxo-1-azatricyclo[7.3.1.0^{5,13}]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid

• ChemBase ID: 56993
• Molecular Formular: C14H13NO3
• Molecular Mass: 243.25792
• Monoisotopic Mass: 243.08954328
• SMILES: c1(cc2c3c(c1)c(=O)c(cn3CCC2)C(=O)O)C
• Canonical SMILES: Cc1cc2CCCn3c2c(c1)c(=O)c(c3)C(=O)O
• InChI: InChI=1S/C14H13NO3/c1-8-5-9-3-2-4-15-7-11(14(17)18)13(16)10(6-8)12(9)15/h5-7H,2-4H2,1H3,(H,17,18)
• InChIKey: XNPKFSCSMWRSDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-4-oxo-1-azatricyclo[7.3.1.0^{5,13}]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
• IUPAC Traditional name: 7-methyl-4-oxo-1-azatricyclo[7.3.1.0^{5,13}]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
• Synonyms: 9-Methyl-1-oxo-6,7-dihydro-1H,5H-pyrido[3,2,1-ij]-quinoline-2-carboxylic acid

Database IDs

• MDL Number: MFCD04054580
• PubChem SID: 162061756
• PubChem CID: 1531805

CALCULATED PROPERTIES

• Acid pKa: 6.2497315
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2998846
• LogD (pH = 7.4): 1.1928374
• Log P: 2.370984
• Molar Refractivity: 68.2796 cm^3
• Polarizability: 24.92325 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false