4-chloro-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraen-2-one

• ChemBase ID: 87100
• Molecular Formular: C12H10ClNO
• Molecular Mass: 219.6669
• Monoisotopic Mass: 219.04509163
• SMILES: n12c(=O)cc(c3cccc(c13)CCC2)Cl
• Canonical SMILES: Clc1cc(=O)n2c3c1cccc3CCC2
• InChI: InChI=1S/C12H10ClNO/c13-10-7-11(15)14-6-2-4-8-3-1-5-9(10)12(8)14/h1,3,5,7H,2,4,6H2
• InChIKey: XYGCWJUXRWKBMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraen-2-one
• IUPAC Traditional name: 4-chloro-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraen-2-one
• Synonyms: 7-chloro-2,3-dihydro-1H,5H-pyrido[3,2,1-ij]quinolin-5-one

Database IDs

• MDL Number: MFCD00100870
• PubChem SID: 162074216
• PubChem CID: 2785002

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0997286
• LogD (pH = 7.4): 2.0997286
• Log P: 2.0997286
• Molar Refractivity: 61.0219 cm^3
• Polarizability: 22.770826 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true