Molecule

ID:35600

General Information

Structure

Molecular Formula

C₉H₁₂ClN

Molecular Mass

169.65128

Exact Mass

169.06582707

Charge

0

InChI

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

InChIKey

PUAWLYFOEYNUKP-UHFFFAOYSA-N

Canonic Smiles

CCCNc1cccc(c1)Cl

Isomeric Smiles

c1c(NCCC)cccc1Cl

Calculated Properties

JChem

H Acceptors

1

H Donor

1

LogD (pH = 5.5)

2.888816

LogD (pH = 7.4)

2.9288635

Log P

2.929399

Molar Refractivity

50.3292

Polarizability

18.853388

Polar Surface Area

12.03

Rotatable Bonds

3

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