3-(2-hydroxyphenyl)-2,3,5,6,7,8-hexahydro-1,2,4-benzotriazin-4-ium-4-olate

• ChemBase ID: 80960
• Molecular Formular: C13H15N3O2
• Molecular Mass: 245.2771
• Monoisotopic Mass: 245.11642674
• SMILES: [N+]1(=C2C(=NNC1c1ccccc1O)CCCC2)[O-]
• Canonical SMILES: [O-][N+]1=C2CCCCC2=NNC1c1ccccc1O
• InChI: InChI=1S/C13H15N3O2/c17-12-8-4-1-5-9(12)13-15-14-10-6-2-3-7-11(10)16(13)18/h1,4-5,8,13,15,17H,2-3,6-7H2
• InChIKey: DUVWMNJBQPKTTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-hydroxyphenyl)-2,3,5,6,7,8-hexahydro-1,2,4-benzotriazin-4-ium-4-olate
• IUPAC Traditional name: 3-(2-hydroxyphenyl)-2,3,5,6,7,8-hexahydro-1,2,4-benzotriazin-4-ium-4-olate
• Synonyms: 3-(2-hydroxyphenyl)-2,3,5,6,7,8-hexahydro-1,2,4-benzotriazin-4-ium-4-olate

Database IDs

• MDL Number: MFCD00119326
• PubChem SID: 162068079
• PubChem CID: 328921

CALCULATED PROPERTIES

• Acid pKa: 8.4573345
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7531593
• LogD (pH = 7.4): 2.731125
• Log P: 2.767546
• Molar Refractivity: 79.6341 cm^3
• Polarizability: 25.731312 Å^3
• Polar Surface Area: 73.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true