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

• ChemBase ID: 80964
• Molecular Formular: C14H16ClN3O2
• Molecular Mass: 293.74874
• Monoisotopic Mass: 293.09310445
• SMILES: [N+]1(=C2C(=NNC1(c1cc(ccc1O)Cl)C)CCCC2)[O-]
• Canonical SMILES: Clc1ccc(c(c1)C1(C)NN=C2C(=[N+]1[O-])CCCC2)O
• InChI: InChI=1S/C14H16ClN3O2/c1-14(10-8-9(15)6-7-13(10)19)17-16-11-4-2-3-5-12(11)18(14)20/h6-8,17,19H,2-5H2,1H3
• InChIKey: ZERPBGYFYINPFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00119345
• PubChem SID: 162068083
• PubChem CID: 2776813

CALCULATED PROPERTIES

• Acid pKa: 7.8667545
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.6144135
• LogD (pH = 7.4): 3.4930356
• Log P: 3.6196535
• Molar Refractivity: 89.4607 cm^3
• Polarizability: 29.462282 Å^3
• Polar Surface Area: 73.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true