Molecule

ID:73669

General Information

Structure

Molecular Formula

C₇H₈ClNO

Molecular Mass

157.59752

Exact Mass

157.02944156

Charge

0

InChI

InChI=1S/C7H8ClNO/c1-5-3-7(10-2)9-4-6(5)8/h3-4H,1-2H3

InChIKey

OTGUAUPSFZGBPB-UHFFFAOYSA-N

Canonic Smiles

COc1ncc(c(c1)C)Cl

Isomeric Smiles

n1c(cc(c(c1)Cl)C)OC

Calculated Properties

JChem

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

2.3097022

LogD (pH = 7.4)

2.3098242

Log P

2.3098257

Molar Refractivity

40.5238

Polarizability

15.611946

Polar Surface Area

22.12

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