13-amino-1,8,10-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-12-carboxylic acid

• ChemBase ID: 123144
• Molecular Formular: C11H8N4O2
• Molecular Mass: 228.20682
• Monoisotopic Mass: 228.06472552
• SMILES: n12c(nc3c2cccc3)ncc(c1N)C(=O)O
• Canonical SMILES: OC(=O)c1cnc2n(c1N)c1ccccc1n2
• InChI: InChI=1S/C11H8N4O2/c12-9-6(10(16)17)5-13-11-14-7-3-1-2-4-8(7)15(9)11/h1-5H,12H2,(H,16,17)
• InChIKey: PYEDAIXBHFQFFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-amino-1,8,10-triazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,10,12-hexaene-12-carboxylic acid
• IUPAC Traditional name: 13-amino-1,8,10-triazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,10,12-hexaene-12-carboxylic acid
• Synonyms: 4-aminobenzo[4,5]imidazo[1,2-a]pyrimidine-3-carboxylic acid

Database IDs

• PubChem SID: 162217497
• PubChem CID: 16641385

CALCULATED PROPERTIES

• Acid pKa: 4.4160724
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.35455024
• LogD (pH = 7.4): -2.1093588
• Log P: 0.59881145
• Molar Refractivity: 61.9552 cm^3
• Polarizability: 23.388315 Å^3
• Polar Surface Area: 93.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true