4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzene-1,2-diol|4-(2-methyl-1,2,3,4-tetrazol-5-yl)benzene-1,2-diol|4-(2-methyl-2H-tetrazol-5-yl)benzene-1,2-diol

General Information

Structure

Molecular Formula

C₈H₈N₄O₂

Molecular Mass

192.17472

Exact Mass

192.06472552

Charge

InChI

InChI=1S/C8H8N4O2/c1-12-10-8(9-11-12)5-2-3-6(13)7(14)4-5/h2-4,13-14H,1H3

InChIKey

KWOMBEZUYJKPHE-UHFFFAOYSA-N

Canonic Smiles

Cn1nnc(n1)c1ccc(c(c1)O)O

Isomeric Smiles

c1(nn(nn1)C)c1cc(c(cc1)O)O

Calculated Properties

JChem

Acid pKa

8.43639

H Acceptors

H Donor

LogD (pH = 5.5)

1.6288017

LogD (pH = 7.4)

1.5912757

Log P

1.6293019

Molar Refractivity

72.598

Polarizability

18.676178

Polar Surface Area

84.06

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC name

4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzene-1,2-diol

IUPAC Traditional name

4-(2-methyl-1,2,3,4-tetrazol-5-yl)benzene-1,2-diol

Synonyms

4-(2-methyl-2H-tetrazol-5-yl)benzene-1,2-diol

Names and Identifiers

Registration numbers

PubChem SID

162218015

PubChem CID

26316552

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:123662