2-oxo-1,8,10,12-tetraazatricyclo[7.3.0.0^{3,7}]dodeca-3(7),9,11-triene-11-carboxylic acid

• ChemBase ID: 17445
• Molecular Formular: C9H8N4O3
• Molecular Mass: 220.18482
• Monoisotopic Mass: 220.05964014
• SMILES: c12n(c(=O)c3c([nH]1)CCC3)nc(n2)C(=O)O
• Canonical SMILES: OC(=O)c1nc2n(n1)c(=O)c1c([nH]2)CCC1
• InChI: InChI=1S/C9H8N4O3/c14-7-4-2-1-3-5(4)10-9-11-6(8(15)16)12-13(7)9/h1-3H2,(H,15,16)(H,10,11,12)
• InChIKey: YFPYNCCLYLTRKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-1,8,10,12-tetraazatricyclo[7.3.0.0^{3,7}]dodeca-3(7),9,11-triene-11-carboxylic acid
• IUPAC Traditional name: 2-oxo-1,8,10,12-tetraazatricyclo[7.3.0.0^{3,7}]dodeca-3(7),9,11-triene-11-carboxylic acid
• Synonyms: 8-Oxo-5,6,7,8-tetrahydro-4H-cyclopenta[d][1,2,4]-triazolo[1,5-a]pyrimidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD07186480
• PubChem SID: 160980752
• PubChem CID: 3162003

CALCULATED PROPERTIES

• Acid pKa: 3.7890236
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.45283878
• LogD (pH = 7.4): -2.039473
• Log P: 1.260822
• Molar Refractivity: 56.0361 cm^3
• Polarizability: 19.34515 Å^3
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false