16-(phenylamino)-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: 189422
• Molecular Formular: C22H14N2O2
• Molecular Mass: 338.35876
• Monoisotopic Mass: 338.1055277
• SMILES: c12c(c(=O)[nH]c3c1c(c(=O)c1c2cccc1)ccc3)Nc1ccccc1
• Canonical SMILES: O=c1[nH]c2cccc3c2c(c1Nc1ccccc1)c1ccccc1c3=O
• InChI: InChI=1S/C22H14N2O2/c25-21-15-10-5-4-9-14(15)19-18-16(21)11-6-12-17(18)24-22(26)20(19)23-13-7-2-1-3-8-13/h1-12,23H,(H,24,26)
• InChIKey: PJPJOPIMRUHJSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 16-(phenylamino)-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: 16-(phenylamino)-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: 164245332
• PubChem CID: 813572

CALCULATED PROPERTIES

• Acid pKa: 12.375239
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7039256
• LogD (pH = 7.4): 3.7039213
• Log P: 3.7039256
• Molar Refractivity: 113.3073 cm^3
• Polarizability: 37.8015 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds