[(4-chloro-2λ<sup>4</sup>,1,3-benzothiadiazol-5-yl)oxy]acetic acid|2-((4-chlorobenzo[c][1,2,5]thiadiazol-5-yl)oxy)acetic acid|2-[(4-chloro-2λ<sup>4</sup>,1,3-benzothiadiazol-5-yl)oxy]acetic acid

General Information

Structure

Molecular Formula

C₈H₅ClN₂O₃S

Molecular Mass

244.6549

Exact Mass

243.97094071

Charge

InChI

InChI=1S/C8H5ClN2O3S/c9-7-5(14-3-6(12)13)2-1-4-8(7)11-15-10-4/h1-2H,3H2,(H,12,13)

InChIKey

JOKMZWMTODEYKE-UHFFFAOYSA-N

Canonic Smiles

OC(=O)COc1ccc2c(c1Cl)nsn2

Isomeric Smiles

s1nc2c(c(OCC(=O)O)ccc2n1)Cl

Calculated Properties

JChem

Acid pKa

2.4282894

H Acceptors

H Donor

LogD (pH = 5.5)

-0.017568521

LogD (pH = 7.4)

-0.5894129

Log P

2.924649

Molar Refractivity

57.4274

Polarizability

21.318775

Polar Surface Area

71.25

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

[(4-chloro-2λ⁴,1,3-benzothiadiazol-5-yl)oxy]acetic acid

Synonyms

2-((4-chlorobenzo[c][1,2,5]thiadiazol-5-yl)oxy)acetic acid

IUPAC name

2-[(4-chloro-2λ⁴,1,3-benzothiadiazol-5-yl)oxy]acetic acid

Names and Identifiers

Registration numbers

PubChem SID

162216219

PubChem CID

658022

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:121866