2-(pyridin-2-ylmethyl)-2-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-one

• ChemBase ID: 406801
• Molecular Formular: C17H12N2O
• Molecular Mass: 260.28998
• Monoisotopic Mass: 260.09496301
• SMILES: n1(c(=O)c2c3c1cccc3ccc2)Cc1ncccc1
• Canonical SMILES: O=c1n(Cc2ccccn2)c2c3c1cccc3ccc2
• InChI: InChI=1S/C17H12N2O/c20-17-14-8-3-5-12-6-4-9-15(16(12)14)19(17)11-13-7-1-2-10-18-13/h1-10H,11H2
• InChIKey: BVWZYEVGAKQGTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-2-ylmethyl)-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaen-3-one
• IUPAC Traditional name: 2-(pyridin-2-ylmethyl)-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaen-3-one
• Synonyms: 1-(pyridin-2-ylmethyl)benzo[cd]indol-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5164714
• LogD (pH = 7.4): 2.5334787
• Log P: 2.5337002
• Molar Refractivity: 77.0331 cm^3
• Polarizability: 30.708315 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.98
• LOG S: -1.49
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 2