Molecule

ID:70296

General Information

Structure

Molecular Formula

C₇H₈ClNO

Molecular Mass

157.59752

Exact Mass

157.02944156

Charge

0

InChI

InChI=1S/C7H8ClNO/c1-2-10-7-5-6(8)3-4-9-7/h3-5H,2H2,1H3

InChIKey

XOSONVLDQZMCBS-UHFFFAOYSA-N

Canonic Smiles

CCOc1cc(Cl)ccn1

Isomeric Smiles

c1(cc(ccn1)Cl)OCC

Calculated Properties

JChem

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

2.1531167

LogD (pH = 7.4)

2.153211

Log P

2.1532123

Molar Refractivity

40.2312

Polarizability

15.685185

Polar Surface Area

22.12

Rotatable Bonds

2

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