3-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzoic acid|3-(2-methyl-2H-tetrazol-5-yl)benzoic acid|3-(2-methyl-1,2,3,4-tetrazol-5-yl)benzoic acid

General Information

Structure

Molecular Formula

C₉H₈N₄O₂

Molecular Mass

204.18542

Exact Mass

204.06472552

Charge

InChI

InChI=1S/C9H8N4O2/c1-13-11-8(10-12-13)6-3-2-4-7(5-6)9(14)15/h2-5H,1H3,(H,14,15)

InChIKey

IYTXLPWAGDQGMZ-UHFFFAOYSA-N

Canonic Smiles

Cn1nnc(n1)c1cccc(c1)C(=O)O

Isomeric Smiles

c1(nn(nn1)C)c1cc(C(=O)O)ccc1

Calculated Properties

JChem

Acid pKa

3.895175

H Acceptors

H Donor

LogD (pH = 5.5)

0.14928451

LogD (pH = 7.4)

-1.4845597

Log P

1.7603059

Molar Refractivity

75.8924

Polarizability

19.795591

Polar Surface Area

80.9

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

3-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzoic acid

Synonyms

3-(2-methyl-2H-tetrazol-5-yl)benzoic acid

IUPAC Traditional name

3-(2-methyl-1,2,3,4-tetrazol-5-yl)benzoic acid

Names and Identifiers

Registration numbers

PubChem CID

16394981

PubChem SID

162216870

Registration numbers

Properties

No Data Available

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Related Proteins

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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:122517