2-(5-(4-hydroxyphenyl)-2H-tetrazol-2-yl)acetic acid|2-[5-(4-hydroxyphenyl)-2H-1,2,3,4-tetrazol-2-yl]acetic acid|[5-(4-hydroxyphenyl)-1,2,3,4-tetrazol-2-yl]acetic acid

General Information

Structure

Molecular Formula

C₉H₈N₄O₃

Molecular Mass

220.18482

Exact Mass

220.05964014

Charge

InChI

InChI=1S/C9H8N4O3/c14-7-3-1-6(2-4-7)9-10-12-13(11-9)5-8(15)16/h1-4,14H,5H2,(H,15,16)

InChIKey

KGEGZYWRLRBUCP-UHFFFAOYSA-N

Canonic Smiles

OC(=O)Cn1nnc(n1)c1ccc(cc1)O

Isomeric Smiles

n1n(nnc1c1ccc(cc1)O)CC(=O)O

Calculated Properties

JChem

Acid pKa

3.3100882

H Acceptors

H Donor

LogD (pH = 5.5)

-0.7405078

LogD (pH = 7.4)

-2.0487435

Log P

1.4354495

Molar Refractivity

76.7017

Polarizability

20.553785

Polar Surface Area

101.13

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

2-(5-(4-hydroxyphenyl)-2H-tetrazol-2-yl)acetic acid

IUPAC name

2-[5-(4-hydroxyphenyl)-2H-1,2,3,4-tetrazol-2-yl]acetic acid

IUPAC Traditional name

[5-(4-hydroxyphenyl)-1,2,3,4-tetrazol-2-yl]acetic acid

Names and Identifiers

Registration numbers

PubChem CID

13402034

PubChem SID

162217862

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:123509