2-{10-oxo-2,3,7,8,11-pentaazatricyclo[7.4.0.0^{2,6}]trideca-1(9),3,5,7,12-pentaen-11-yl}acetic acid

• ChemBase ID: 61249
• Molecular Formular: C10H7N5O3
• Molecular Mass: 245.19428
• Monoisotopic Mass: 245.05488911
• SMILES: n1ccc2n1c1c(nn2)c(=O)n(cc1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1ccc2c(c1=O)nnc1n2ncc1
• InChI: InChI=1S/C10H7N5O3/c16-8(17)5-14-4-2-6-9(10(14)18)13-12-7-1-3-11-15(6)7/h1-4H,5H2,(H,16,17)
• InChIKey: CVQNBKUADAGRCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{10-oxo-2,3,7,8,11-pentaazatricyclo[7.4.0.0^{2,6}]trideca-1(9),3,5,7,12-pentaen-11-yl}acetic acid; 2-{10-oxo-2,3,7,8,11-pentaazatricyclo[7.4.0.0^2,^6]trideca-1(9),3,5,7,12-pentaen-11-yl}acetic acid
• IUPAC Traditional name: {10-oxo-2,3,7,8,11-pentaazatricyclo[7.4.0.0^{2,6}]trideca-1(9),3,5,7,12-pentaen-11-yl}acetic acid; {10-oxo-2,3,7,8,11-pentaazatricyclo[7.4.0.0^2,^6]trideca-1(9),3,5,7,12-pentaen-11-yl}acetic acid
• Synonyms: (6-Oxopyrazolo[5,1-c]pyrido[4,3-e][1,2,4]triazin-7(6H)-yl)acetic acid; 2-(6-oxopyrazolo[5,1-c]pyrido[4,3-e][1,2,4]triazin-7(6H)-yl)acetic acid

Database IDs

• MDL Number: MFCD13816220
• PubChem SID: 162026990
• PubChem CID: 43839789

CALCULATED PROPERTIES

• Acid pKa: 2.8510735
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.5645888
• LogD (pH = 7.4): -4.458133
• Log P: -0.9683026
• Molar Refractivity: 71.5015 cm^3
• Polarizability: 21.545603 Å^3
• Polar Surface Area: 100.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false