14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12-heptaene-8,15-dione

• ChemBase ID: 188674
• Molecular Formular: C16H9NO2
• Molecular Mass: 247.24816
• Monoisotopic Mass: 247.06332853
• SMILES: c12c3c(c(=O)c4c1cccc4)cccc3[nH]c(=O)c2
• Canonical SMILES: O=c1[nH]c2cccc3c2c(c1)c1ccccc1c3=O
• InChI: InChI=1S/C16H9NO2/c18-14-8-12-9-4-1-2-5-10(9)16(19)11-6-3-7-13(17-14)15(11)12/h1-8H,(H,17,18)
• InChIKey: CTSKAPUYEZZYQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(16),2(7),3,5,9(17),10,12-heptaene-8,15-dione
• IUPAC Traditional name: 14-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(16),2(7),3,5,9(17),10,12-heptaene-8,15-dione

Database IDs

• PubChem SID: 164244584
• PubChem CID: 824419

CALCULATED PROPERTIES

• Acid pKa: 13.444966
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.516448
• LogD (pH = 7.4): 2.5164478
• Log P: 2.5164483
• Molar Refractivity: 83.3494 cm^3
• Polarizability: 27.061451 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds