7-amino-4,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),7-triene-3,5-dione

• ChemBase ID: 189039
• Molecular Formular: C10H9N3O2
• Molecular Mass: 203.19736
• Monoisotopic Mass: 203.06947654
• SMILES: c12C(=O)NC(=O)c1c1c(nc2N)CCC1
• Canonical SMILES: O=C1NC(=O)c2c1c1CCCc1nc2N
• InChI: InChI=1S/C10H9N3O2/c11-8-7-6(9(14)13-10(7)15)4-2-1-3-5(4)12-8/h1-3H2,(H2,11,12)(H,13,14,15)
• InChIKey: LZOGEUGIKWHXTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-4,8-diazatricyclo[7.3.0.0^2,^6]dodeca-1(9),2(6),7-triene-3,5-dione
• IUPAC Traditional name: 7-amino-4,8-diazatricyclo[7.3.0.0^2,^6]dodeca-1(9),2(6),7-triene-3,5-dione

Database IDs

• PubChem SID: 164244949
• PubChem CID: 608994

CALCULATED PROPERTIES

• Acid pKa: 7.967011
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.70833504
• LogD (pH = 7.4): 0.6678251
• Log P: 0.7728837
• Molar Refractivity: 54.6292 cm^3
• Polarizability: 19.108044 Å^3
• Polar Surface Area: 85.08 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds