Molecule

ID:70790

General Information

Structure

MolImage

Molecular Formula

C₅H₄ClNO₂

Molecular Mass

145.54376

Exact Mass

144.99305605

Charge

0

InChI

InChI=1S/C5H4ClNO2/c6-4-3(8)1-2-7-5(4)9/h1-2H,(H2,7,8,9)

InChIKey

IJLSWPCDJFTTSO-UHFFFAOYSA-N

Canonic Smiles

Oc1cc[nH]c(=O)c1Cl

Isomeric Smiles

c1(=O)c(c(cc[nH]1)O)Cl

Calculated Properties

JChem

Acid pKa

8.908759

H Acceptors

2

H Donor

2

LogD (pH = 5.5)

0.27846673

LogD (pH = 7.4)

0.26552415

Log P

0.27863398

Molar Refractivity

34.7289

Polarizability

12.531867

Polar Surface Area

49.33

Rotatable Bonds

0

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