4-(2-hydroxyphenyl)-8-oxa-3,5-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

• ChemBase ID: 193797
• Molecular Formular: C16H10N2O3
• Molecular Mass: 278.2622
• Monoisotopic Mass: 278.06914219
• SMILES: c12c(nc([nH]c1=O)c1c(O)cccc1)c1c(o2)cccc1
• Canonical SMILES: Oc1ccccc1c1[nH]c(=O)c2c(n1)c1ccccc1o2
• InChI: InChI=1S/C16H10N2O3/c19-11-7-3-1-5-9(11)15-17-13-10-6-2-4-8-12(10)21-14(13)16(20)18-15/h1-8,19H,(H,17,18,20)
• InChIKey: LVTOZUBCPIGZNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-hydroxyphenyl)-8-oxa-3,5-diazatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),3,9,11-pentaen-6-one
• IUPAC Traditional name: 4-(2-hydroxyphenyl)-8-oxa-3,5-diazatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),3,9,11-pentaen-6-one

Database IDs

• PubChem SID: 164249707
• PubChem CID: 5763746

CALCULATED PROPERTIES

• Acid pKa: 8.678618
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4028785
• LogD (pH = 7.4): 2.3810556
• Log P: 2.4031742
• Molar Refractivity: 78.7599 cm^3
• Polarizability: 29.557085 Å^3
• Polar Surface Area: 74.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds