3-{10-oxo-2,3,7,11-tetraazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl}propanoic acid

• ChemBase ID: 124049
• Molecular Formular: C12H10N4O3
• Molecular Mass: 258.2328
• Monoisotopic Mass: 258.0752902
• SMILES: c12c(n3c(nc2)ccn3)ccn(c1=O)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1ccc2c(c1=O)cnc1n2ncc1
• InChI: InChI=1S/C12H10N4O3/c17-11(18)3-6-15-5-2-9-8(12(15)19)7-13-10-1-4-14-16(9)10/h1-2,4-5,7H,3,6H2,(H,17,18)
• InChIKey: XINBZAXMWMUCFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{10-oxo-2,3,7,11-tetraazatricyclo[7.4.0.0^2,^6]trideca-1(9),3,5,7,12-pentaen-11-yl}propanoic acid
• IUPAC Traditional name: 3-{10-oxo-2,3,7,11-tetraazatricyclo[7.4.0.0^2,^6]trideca-1(9),3,5,7,12-pentaen-11-yl}propanoic acid
• Synonyms: 3-(6-oxopyrazolo[1,5-a]pyrido[3,4-e]pyrimidin-7(6H)-yl)propanoic acid

Database IDs

• PubChem SID: 162218402
• PubChem CID: 3073311

CALCULATED PROPERTIES

• Acid pKa: 3.3592064
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2640197
• LogD (pH = 7.4): -3.55027
• Log P: -0.13737023
• Molar Refractivity: 76.7096 cm^3
• Polarizability: 24.16316 Å^3
• Polar Surface Area: 87.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true