Molecule

ID:70710

General Information

Structure

Molecular Formula

C₆H₆ClNO

Molecular Mass

143.57094

Exact Mass

143.0137915

Charge

0

InChI

InChI=1S/C6H6ClNO/c7-4-2-1-3-5(9)6(4)8/h1-3,9H,8H2

InChIKey

JSHJJLQJRLNBBA-UHFFFAOYSA-N

Canonic Smiles

Nc1c(O)cccc1Cl

Isomeric Smiles

c1(c(c(ccc1)Cl)N)O

Calculated Properties

JChem

Acid pKa

9.650498

H Acceptors

2

H Donor

2

LogD (pH = 5.5)

1.4435332

LogD (pH = 7.4)

1.4423558

Log P

1.4447992

Molar Refractivity

37.5441

Polarizability

13.969632

Polar Surface Area

46.25

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