Molecule

ID:65729

General Information

Structure

Molecular Formula

C₇H₈ClNO

Molecular Mass

157.59752

Exact Mass

157.02944156

Charge

0

InChI

InChI=1S/C7H8ClNO/c1-5(10)6-3-2-4-9-7(6)8/h2-5,10H,1H3

InChIKey

FVMGQROBOUHKQO-UHFFFAOYSA-N

Canonic Smiles

CC(c1cccnc1Cl)O

Isomeric Smiles

c1cnc(c(c1)C(O)C)Cl

Calculated Properties

JChem

Acid pKa

14.311535

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

1.2290115

LogD (pH = 7.4)

1.2290204

Log P

1.2290205

Molar Refractivity

41.0019

Polarizability

15.680565

Polar Surface Area

33.12

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