4,6-dimethyl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxylic acid

• ChemBase ID: 122999
• Molecular Formular: C12H13N3O2
• Molecular Mass: 231.25052
• Monoisotopic Mass: 231.10077667
• SMILES: c12c(n(nc2C)C)nc2c(c1C(=O)O)CCC2
• Canonical SMILES: OC(=O)c1c2CCCc2nc2c1c(C)nn2C
• InChI: InChI=1S/C12H13N3O2/c1-6-9-10(12(16)17)7-4-3-5-8(7)13-11(9)15(2)14-6/h3-5H2,1-2H3,(H,16,17)
• InChIKey: KOEPIHHELGFLIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-2,4,5-triazatricyclo[7.3.0.0^3,^7]dodeca-1(9),2,5,7-tetraene-8-carboxylic acid
• IUPAC Traditional name: 4,6-dimethyl-2,4,5-triazatricyclo[7.3.0.0^3,^7]dodeca-1(9),2,5,7-tetraene-8-carboxylic acid
• Synonyms: 1,3-dimethyl-1,5,6,7-tetrahydrocyclopenta[b]pyrazolo[4,3-e]pyridine-4-carboxylic acid

Database IDs

• PubChem SID: 162217352
• PubChem CID: 16641408

CALCULATED PROPERTIES

• Acid pKa: 0.9027101
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.70555127
• LogD (pH = 7.4): -2.106302
• Log P: 0.25451103
• Molar Refractivity: 73.3899 cm^3
• Polarizability: 23.60288 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true