5H,6H,7H,8H,9H,10H,11H-cyclohepta[b]quinolin-11-one

• ChemBase ID: 13913
• Molecular Formular: C14H15NO
• Molecular Mass: 213.275
• Monoisotopic Mass: 213.11536411
• SMILES: c12c([nH]c3c(c1=O)CCCCC3)cccc2
• Canonical SMILES: O=c1c2CCCCCc2[nH]c2c1cccc2
• InChI: InChI=1S/C14H15NO/c16-14-10-6-2-1-3-8-12(10)15-13-9-5-4-7-11(13)14/h4-5,7,9H,1-3,6,8H2,(H,15,16)
• InChIKey: LDMBBNQWWBTULE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5H,6H,7H,8H,9H,10H,11H-cyclohepta[b]quinolin-11-one
• IUPAC Traditional name: 5H,6H,7H,8H,9H,10H-cyclohepta[b]quinolin-11-one
• Synonyms: 5,6,7,8,9,10-Hexahydro-cyclohepta[b]quinolin-11-one

Database IDs

• MDL Number: MFCD00737303
• PubChem SID: 160977220
• PubChem CID: 21282

CALCULATED PROPERTIES

• Acid pKa: 12.125364
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.495487
• LogD (pH = 7.4): 3.495479
• Log P: 3.495487
• Molar Refractivity: 67.1187 cm^3
• Polarizability: 24.558208 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false