3-{2,5,7-triazatricyclo[6.4.0.02,6]dodeca-1(12),6,8,10-tetraen-5-yl}propanoic acid

• ChemBase ID: 193769
• Molecular Formular: C12H13N3O2
• Molecular Mass: 231.25052
• Monoisotopic Mass: 231.10077667
• SMILES: c12n(c3c(n1)cccc3)CCN2CCC(=O)O
• Canonical SMILES: OC(=O)CCN1CCn2c1nc1c2cccc1
• InChI: InChI=1S/C12H13N3O2/c16-11(17)5-6-14-7-8-15-10-4-2-1-3-9(10)13-12(14)15/h1-4H,5-8H2,(H,16,17)
• InChIKey: IINTYEYRMBVMIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2,5,7-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),6,8,10-tetraen-5-yl}propanoic acid
• IUPAC Traditional name: 3-{2,5,7-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),6,8,10-tetraen-5-yl}propanoic acid

Database IDs

• PubChem SID: 164249679
• PubChem CID: 687969

CALCULATED PROPERTIES

• Acid pKa: 4.366939
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3698871
• LogD (pH = 7.4): -0.8863073
• Log P: 0.4411393
• Molar Refractivity: 62.5821 cm^3
• Polarizability: 24.684538 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds