10-bromo-16-hydroxy-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: 185782
• Molecular Formular: C17H10BrNO3
• Molecular Mass: 356.1702
• Monoisotopic Mass: 354.98440519
• SMILES: c12c(c(=O)n(c3c1c(c(=O)c1c2cccc1)c(cc3)Br)C)O
• Canonical SMILES: Brc1ccc2c3c1c(=O)c1ccccc1c3c(c(=O)n2C)O
• InChI: InChI=1S/C17H10BrNO3/c1-19-11-7-6-10(18)13-14(11)12(16(21)17(19)22)8-4-2-3-5-9(8)15(13)20/h2-7,21H,1H3
• InChIKey: LFVYIQWLDFNUDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-bromo-16-hydroxy-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-16-hydroxy-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: 164241692
• PubChem CID: 5440202

CALCULATED PROPERTIES

• Acid pKa: 5.4924383
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5977454
• LogD (pH = 7.4): 0.99979085
• Log P: 2.9024425
• Molar Refractivity: 96.0555 cm^3
• Polarizability: 32.30738 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds