8-oxa-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene-5,6-diol

• ChemBase ID: 127114
• Molecular Formular: C15H13NO3
• Molecular Mass: 255.26862
• Monoisotopic Mass: 255.08954328
• SMILES: c1ccc2Oc3c(C4c2c1CNC4)ccc(O)c3O
• Canonical SMILES: Oc1c(O)ccc2c1Oc1cccc3c1C2CNC3
• InChI: InChI=1S/C15H13NO3/c17-11-5-4-9-10-7-16-6-8-2-1-3-12(13(8)10)19-15(9)14(11)18/h1-5,10,16-18H,6-7H2
• InChIKey: QOHSTVKJXZTEOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-oxa-15-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-2(7),3,5,9,11,13(17)-hexaene-5,6-diol
• IUPAC Traditional name: dinoxyline
• Synonyms: Dinoxyline

Database IDs

• PubChem SID: 162221437
• PubChem CID: 9819126
• Wikipedia Title: Dinoxyline

CALCULATED PROPERTIES

• Acid pKa: 8.381411
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.0235763
• LogD (pH = 7.4): 0.45359892
• Log P: 1.21997
• Molar Refractivity: 71.3268 cm^3
• Polarizability: 27.372047 Å^3
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true