Molecule

ID:26798

General Information

Structure

MolImage

Molecular Formula

C₉H₁₂ClN

Molecular Mass

169.65128

Exact Mass

169.06582707

Charge

0

InChI

InChI=1S/C9H12ClN/c1-2-9(11)7-4-3-5-8(10)6-7/h3-6,9H,2,11H2,1H3

InChIKey

PLIWCUPYMOIFAV-UHFFFAOYSA-N

Canonic Smiles

CCC(c1cccc(c1)Cl)N

Isomeric Smiles

c1(cc(Cl)ccc1)C(N)CC

Calculated Properties

JChem

H Acceptors

1

H Donor

1

LogD (pH = 5.5)

-0.3592014

LogD (pH = 7.4)

0.45372885

Log P

2.6421564

Molar Refractivity

48.279

Polarizability

19.23948

Polar Surface Area

26.02

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