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

• ChemBase ID: 193758
• Molecular Formular: C12H14N4O
• Molecular Mass: 230.26576
• Monoisotopic Mass: 230.11676109
• SMILES: c12n(c3c(n1)cccc3)CCN2CCC(=O)N
• Canonical SMILES: NC(=O)CCN1CCn2c1nc1c2cccc1
• InChI: InChI=1S/C12H14N4O/c13-11(17)5-6-15-7-8-16-10-4-2-1-3-9(10)14-12(15)16/h1-4H,5-8H2,(H2,13,17)
• InChIKey: XXEHNSDMSQKPKA-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}propanamide
• IUPAC Traditional name: 3-{2,5,7-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),6,8,10-tetraen-5-yl}propanamide

Database IDs

• PubChem SID: 164249668
• PubChem CID: 712895

CALCULATED PROPERTIES

• Acid pKa: 16.280886
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.47423753
• LogD (pH = 7.4): 0.9974787
• Log P: 1.0120025
• Molar Refractivity: 64.4043 cm^3
• Polarizability: 25.380285 Å^3
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds