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

• ChemBase ID: 17446
• Molecular Formular: C10H10N4O3
• Molecular Mass: 234.2114
• Monoisotopic Mass: 234.0752902
• SMILES: c12n(c(=O)c3c([nH]1)CCC3)nc(n2)CC(=O)O
• Canonical SMILES: OC(=O)Cc1nc2n(n1)c(=O)c1c([nH]2)CCC1
• InChI: InChI=1S/C10H10N4O3/c15-8(16)4-7-12-10-11-6-3-1-2-5(6)9(17)14(10)13-7/h1-4H2,(H,15,16)(H,11,12,13)
• InChIKey: VASLRFCMUQFHCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07186481
• PubChem SID: 160980753
• PubChem CID: 3162004

CALCULATED PROPERTIES

• Acid pKa: 3.365704
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.7852518
• LogD (pH = 7.4): -2.1204634
• Log P: 1.3373098
• Molar Refractivity: 60.0875 cm^3
• Polarizability: 21.163008 Å^3
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false