8-(4-hydroxyphenyl)-2,5,9-triazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),10,12-tetraen-6-one

• ChemBase ID: 185298
• Molecular Formular: C17H15N3O2
• Molecular Mass: 293.3199
• Monoisotopic Mass: 293.11642674
• SMILES: C12=C(Nc3c(NC1c1ccc(cc1)O)cccc3)CNC2=O
• Canonical SMILES: Oc1ccc(cc1)C1Nc2ccccc2NC2=C1C(=O)NC2
• InChI: InChI=1S/C17H15N3O2/c21-11-7-5-10(6-8-11)16-15-14(9-18-17(15)22)19-12-3-1-2-4-13(12)20-16/h1-8,16,19-21H,9H2,(H,18,22)
• InChIKey: JBFLPFKPYMHUDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(4-hydroxyphenyl)-2,5,9-triazatricyclo[8.4.0.0^3,^7]tetradeca-1(14),3(7),10,12-tetraen-6-one
• IUPAC Traditional name: 8-(4-hydroxyphenyl)-2,5,9-triazatricyclo[8.4.0.0^3,^7]tetradeca-1(14),3(7),10,12-tetraen-6-one

Database IDs

• PubChem SID: 164241208
• PubChem CID: 2882931

CALCULATED PROPERTIES

• Acid pKa: 9.480548
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.9238847
• LogD (pH = 7.4): 0.9208085
• Log P: 0.924386
• Molar Refractivity: 87.408 cm^3
• Polarizability: 31.515821 Å^3
• Polar Surface Area: 73.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds