9-methoxy-2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene

• ChemBase ID: 172969
• Molecular Formular: C15H13NO
• Molecular Mass: 223.26982
• Monoisotopic Mass: 223.09971404
• SMILES: c12C(=Cc3c(Nc1cccc2)cccc3)OC
• Canonical SMILES: COC1=Cc2ccccc2Nc2c1cccc2
• InChI: InChI=1S/C15H13NO/c1-17-15-10-11-6-2-4-8-13(11)16-14-9-5-3-7-12(14)15/h2-10,16H,1H3
• InChIKey: ZKHZWXLOSIGIGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methoxy-2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
• IUPAC Traditional name: 9-methoxy-2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
• Synonyms: 10-Methoxy-5H-dibenz[b,f]azepine; 10-Methoxy Iminostilbene

Database IDs

• CAS Number: 4698-11-7
• PubChem SID: 164228879
• PubChem CID: 78424

CALCULATED PROPERTIES

• Acid pKa: 18.541752
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.139047
• LogD (pH = 7.4): 3.1390474
• Log P: 3.1390474
• Molar Refractivity: 70.5845 cm^3
• Polarizability: 26.480883 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Yellowish Foam