2-oxa-4,6,12,14-tetraazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,13-tetraene-7,11-dione

• ChemBase ID: 188895
• Molecular Formular: C9H6N4O3
• Molecular Mass: 218.16894
• Monoisotopic Mass: 218.04399007
• SMILES: c12c(Oc3c(C1)c(=O)[nH]cn3)nc[nH]c2=O
• Canonical SMILES: O=c1[nH]cnc2c1Cc1c(O2)nc[nH]c1=O
• InChI: InChI=1S/C9H6N4O3/c14-6-4-1-5-7(15)11-3-13-9(5)16-8(4)12-2-10-6/h2-3H,1H2,(H,10,12,14)(H,11,13,15)
• InChIKey: WUWRBEZQVJRRKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxa-4,6,12,14-tetraazatricyclo[8.4.0.0^3,^8]tetradeca-1(10),3(8),4,13-tetraene-7,11-dione
• IUPAC Traditional name: 2-oxa-4,6,12,14-tetraazatricyclo[8.4.0.0^3,^8]tetradeca-1(10),3(8),4,13-tetraene-7,11-dione

Database IDs

• PubChem SID: 164244805
• PubChem CID: 904679

CALCULATED PROPERTIES

• Acid pKa: 11.187496
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.85969126
• LogD (pH = 7.4): -0.8597532
• Log P: -0.8596904
• Molar Refractivity: 71.0763 cm^3
• Polarizability: 19.368961 Å^3
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds