8-hydroxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5,7,9(16),10(15),11,13-heptaen-2-one

• ChemBase ID: 304035
• Molecular Formular: C14H8N2O2
• Molecular Mass: 236.22552
• Monoisotopic Mass: 236.05857751
• SMILES: c1ccc2c(c1)c1c3n2c(=O)ccc3ncc1O
• Canonical SMILES: Oc1cnc2c3c1c1ccccc1n3c(=O)cc2
• InChI: InChI=1S/C14H8N2O2/c17-11-7-15-9-5-6-12(18)16-10-4-2-1-3-8(10)13(11)14(9)16/h1-7,17H
• InChIKey: LWYFITNQEPSUDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-hydroxy-1,6-diazatetracyclo[7.6.1.0^5,^1^6.0^1^0,^1^5]hexadeca-3,5,7,9(16),10(15),11,13-heptaen-2-one
• IUPAC Traditional name: 8-hydroxy-1,6-diazatetracyclo[7.6.1.0^5,^1^6.0^1^0,^1^5]hexadeca-3,5,7,9(16),10(15),11,13-heptaen-2-one
• Synonyms: 1-Hydroxycanthin-6-one

Database IDs

• CAS Number: 80787-59-3

CALCULATED PROPERTIES

• Acid pKa: 8.332968
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5031693
• LogD (pH = 7.4): 1.4622753
• Log P: 1.5093043
• Molar Refractivity: 66.4776 cm^3
• Polarizability: 27.48961 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder