Molecule

ID:32201

General Information

Structure

Molecular Formula

C₈H₁₂ClNO

Molecular Mass

173.63998

Exact Mass

173.06074169

Charge

0

InChI

InChI=1S/C8H11NO.ClH/c1-6(9)7-3-2-4-8(10)5-7;/h2-6,10H,9H2,1H3;1H

InChIKey

INBKHDKLDOGKKN-UHFFFAOYSA-N

Canonic Smiles

Oc1cccc(c1)C(N)C.Cl

Isomeric Smiles

c1(cc(O)ccc1)C(N)C.Cl

Calculated Properties

JChem

Acid pKa

8.9416

H Acceptors

2

H Donor

2

LogD (pH = 5.5)

-1.7513142

LogD (pH = 7.4)

-0.6608515

Log P

0.5585045

Molar Refractivity

40.9311

Polarizability

16.146452

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