2-{13-oxo-1,8,10-triazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8,11-pentaen-11-yl}acetic acid

• ChemBase ID: 60949
• Molecular Formular: C12H9N3O3
• Molecular Mass: 243.21816
• Monoisotopic Mass: 243.06439116
• SMILES: n12c(nc3c2cccc3)[nH]c(cc1=O)CC(=O)O
• Canonical SMILES: OC(=O)Cc1cc(=O)n2c([nH]1)nc1c2cccc1
• InChI: InChI=1S/C12H9N3O3/c16-10-5-7(6-11(17)18)13-12-14-8-3-1-2-4-9(8)15(10)12/h1-5H,6H2,(H,13,14)(H,17,18)
• InChIKey: XOWGDFZASXYENF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{13-oxo-1,8,10-triazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8,11-pentaen-11-yl}acetic acid
• IUPAC Traditional name: {13-oxo-1,8,10-triazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8,11-pentaen-11-yl}acetic acid
• Synonyms: (4-Oxo-1,4-dihydropyrimido[1,2-a]benzimidazol-2-yl)acetic acid

Database IDs

• MDL Number: MFCD11057929
• PubChem SID: 162026690
• PubChem CID: 16641395

CALCULATED PROPERTIES

• Acid pKa: 3.9241378
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.33989227
• LogD (pH = 7.4): -1.9586049
• Log P: 1.2428606
• Molar Refractivity: 64.1245 cm^3
• Polarizability: 24.602438 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false