Molecule

ID:114781

General Information

Structure

MolImage

Molecular Formula

C₅H₃ClN₂O₂

Molecular Mass

158.54252

Exact Mass

157.98830503

Charge

0

InChI

InChI=1S/C5H3ClN2O2/c6-3-1-7-4(5(9)10)8-2-3/h1-2H,(H,9,10)

InChIKey

QAHZTYHFUHDFAW-UHFFFAOYSA-N

Canonic Smiles

OC(=O)c1ncc(cn1)Cl

Isomeric Smiles

c1(ncc(cn1)Cl)C(=O)O

Calculated Properties

JChem

Acid pKa

2.321642

H Acceptors

4

H Donor

1

LogD (pH = 5.5)

-2.2160754

LogD (pH = 7.4)

-2.7019842

Log P

0.87739897

Molar Refractivity

34.4442

Polarizability

12.989709

Polar Surface Area

63.08

Rotatable Bonds

1

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

Related Proteins

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Molecular Spectra

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Molecule Details

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References

Bioactivity