2,7,9,12-tetraazatricyclo[6.5.0.02,6]trideca-1(8),6-diene-10,13-dione

• ChemBase ID: 210113
• Molecular Formular: C9H10N4O2
• Molecular Mass: 206.2013
• Monoisotopic Mass: 206.08037558
• SMILES: c12c(n3c(n1)CCC3)C(=O)NCC(=O)N2
• Canonical SMILES: O=C1CNC(=O)c2c(N1)nc1n2CCC1
• InChI: InChI=1S/C9H10N4O2/c14-6-4-10-9(15)7-8(12-6)11-5-2-1-3-13(5)7/h1-4H2,(H,10,15)(H,12,14)
• InChIKey: JUBMMBDNPNELAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7,9,12-tetraazatricyclo[6.5.0.0^2,^6]trideca-1(8),6-diene-10,13-dione
• IUPAC Traditional name: 2,7,9,12-tetraazatricyclo[6.5.0.0^2,^6]trideca-1(8),6-diene-10,13-dione

Database IDs

• PubChem SID: 164266023
• PubChem CID: 648401

CALCULATED PROPERTIES

• Acid pKa: 11.0500765
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.39381653
• LogD (pH = 7.4): -0.3937603
• Log P: -0.39366603
• Molar Refractivity: 53.7155 cm^3
• Polarizability: 18.913212 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds