Molecule

ID:68302

General Information

Structure

MolImage

Molecular Formula

C₇H₈ClNO

Molecular Mass

157.59752

Exact Mass

157.02944156

Charge

0

InChI

InChI=1S/C7H8ClNO/c8-6-3-1-2-5(4-10)7(6)9/h1-3,10H,4,9H2

InChIKey

XIHOYQMBAUMKCY-UHFFFAOYSA-N

Canonic Smiles

OCc1cccc(c1N)Cl

Isomeric Smiles

C(O)c1c(c(ccc1)Cl)N

Calculated Properties

JChem

Acid pKa

14.874291

H Acceptors

2

H Donor

2

LogD (pH = 5.5)

0.9809064

LogD (pH = 7.4)

0.9810134

Log P

0.9810148

Molar Refractivity

42.3791

Polarizability

15.806631

Polar Surface Area

46.25

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