Molecule

ID:44881

General Information

Structure

MolImage

Molecular Formula

C₆H₄ClNO₂

Molecular Mass

157.55446

Exact Mass

156.99305605

Charge

0

InChI

InChI=1S/C6H4ClNO2/c7-6-4(3-9)5(10)1-2-8-6/h1-3H,(H,8,10)

InChIKey

MWYNHWODAXORNR-UHFFFAOYSA-N

Canonic Smiles

O=Cc1c(O)ccnc1Cl

Isomeric Smiles

c1cnc(c(c1O)C=O)Cl

Calculated Properties

JChem

Acid pKa

9.179648

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

1.6386429

LogD (pH = 7.4)

1.6317369

Log P

1.6387323

Molar Refractivity

38.3321

Polarizability

13.97869

Polar Surface Area

50.19

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