Molecule

ID:26799

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

InChIKey

JAVXFKQNRRUYMG-UHFFFAOYSA-N

Canonic Smiles

CCC(c1ccc(cc1)Cl)N

Isomeric Smiles

c1(ccc(cc1)Cl)C(N)CC

Calculated Properties

JChem

H Acceptors

1

H Donor

1

LogD (pH = 5.5)

-0.36320382

LogD (pH = 7.4)

0.40265343

Log P

2.6421564

Molar Refractivity

48.279

Polarizability

19.238817

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