4-oxo-2-phenyl-4,5,6,7-tetrahydro-2H-1,2,3-benzotriazol-1-ium-1-olate|4-oxo-2-phenyl-6,7-dihydro-5H-1,2,3-benzotriazol-1-ium-1-olate|4-oxo-2-phenyl-4,5,6,7-tetrahydro-2H-benzo[d][1,2,3]triazole 1-ox...

General Information

Structure

Molecular Formula

C₁₂H₁₁N₃O₂

Molecular Mass

229.23464

Exact Mass

229.08512661

Charge

InChI

InChI=1S/C12H11N3O2/c16-11-8-4-7-10-12(11)13-14(15(10)17)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2

InChIKey

YSJIJNJRJOXILV-UHFFFAOYSA-N

Canonic Smiles

O=C1CCCc2c1nn([n+]2[O-])c1ccccc1

Isomeric Smiles

[n+]1(n(nc2c1CCCC2=O)c1ccccc1)[O-]

Calculated Properties

JChem

Acid pKa

13.904165

H Acceptors

H Donor

LogD (pH = 5.5)

2.9881

LogD (pH = 7.4)

2.9880998

Log P

2.9881

Molar Refractivity

83.3841

Polarizability

23.684605

Polar Surface Area

60.35

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

4-oxo-2-phenyl-4,5,6,7-tetrahydro-2H-1,2,3-benzotriazol-1-ium-1-olate

IUPAC Traditional name

4-oxo-2-phenyl-6,7-dihydro-5H-1,2,3-benzotriazol-1-ium-1-olate

Synonyms

4-oxo-2-phenyl-4,5,6,7-tetrahydro-2H-benzo[d][1,2,3]triazole 1-oxide

Names and Identifiers

Registration numbers

PubChem SID

162214744

PubChem CID

791064

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

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References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

Molecule

ID:120391