10-bromo-14-methyl-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: 185824
• Molecular Formular: C17H10BrNO2
• Molecular Mass: 340.1708
• Monoisotopic Mass: 338.98949057
• SMILES: c12c3c(c(=O)c4c2cccc4)c(ccc3n(c(=O)c1)C)Br
• Canonical SMILES: Brc1ccc2c3c1c(=O)c1ccccc1c3cc(=O)n2C
• InChI: InChI=1S/C17H10BrNO2/c1-19-13-7-6-12(18)16-15(13)11(8-14(19)20)9-4-2-3-5-10(9)17(16)21/h2-8H,1H3
• InChIKey: QTNAUUGQZYCWGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-bromo-14-methyl-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: 10-bromo-14-methyl-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: 164241734
• PubChem CID: 66492

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1492667
• LogD (pH = 7.4): 3.1492667
• Log P: 3.1492667
• Molar Refractivity: 94.0881 cm^3
• Polarizability: 31.638714 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds