10-oxa-5-azatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene-3-carbaldehyde

• ChemBase ID: 180692
• Molecular Formular: C15H9NO2
• Molecular Mass: 235.23746
• Monoisotopic Mass: 235.06332853
• SMILES: c12c(oc3c2cccc3)ccc2c1c(c[nH]2)C=O
• Canonical SMILES: O=Cc1c[nH]c2c1c1c(cc2)oc2c1cccc2
• InChI: InChI=1S/C15H9NO2/c17-8-9-7-16-11-5-6-13-15(14(9)11)10-3-1-2-4-12(10)18-13/h1-8,16H
• InChIKey: BITDGIYYCLUYAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-oxa-5-azatetracyclo[7.7.0.0^2,^6.0^1^1,^1^6]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene-3-carbaldehyde
• IUPAC Traditional name: 10-oxa-5-azatetracyclo[7.7.0.0^2,^6.0^1^1,^1^6]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene-3-carbaldehyde

Database IDs

• PubChem SID: 164236602
• PubChem CID: 3728556

CALCULATED PROPERTIES

• Acid pKa: 13.215944
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9625115
• LogD (pH = 7.4): 2.9625108
• Log P: 2.9625115
• Molar Refractivity: 68.8973 cm^3
• Polarizability: 29.493073 Å^3
• Polar Surface Area: 46.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds