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

General Information

Structure

Molecular Formula

C₉H₉N₅O₂

Molecular Mass

219.20006

Exact Mass

219.07562455

Charge

InChI

InChI=1S/C9H9N5O2/c10-7-3-1-6(2-4-7)9-11-13-14(12-9)5-8(15)16/h1-4H,5,10H2,(H,15,16)

InChIKey

KDCTYIUYXCNKTN-UHFFFAOYSA-N

Canonic Smiles

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

Isomeric Smiles

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

Calculated Properties

JChem

Acid pKa

3.7513726

H Acceptors

H Donor

LogD (pH = 5.5)

-0.96670246

LogD (pH = 7.4)

-2.4486659

Log P

0.63722014

Molar Refractivity

79.4212

Polarizability

21.055353

Polar Surface Area

106.92

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

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

IUPAC Traditional name

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

Synonyms

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

Names and Identifiers

Registration numbers

PubChem SID

162218409

PubChem CID

28643038

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:124056