Molecule

ID:33553

General Information

Structure

MolImage

Molecular Formula

C₈H₁₂ClNO₂

Molecular Mass

189.63938

Exact Mass

189.05565631

Charge

0

InChI

InChI=1S/C8H12ClNO2/c9-5-1-2-6-10-7(11)3-4-8(10)12/h1-6H2

InChIKey

KWNGCHRHNPKAAP-UHFFFAOYSA-N

Canonic Smiles

ClCCCCN1C(=O)CCC1=O

Isomeric Smiles

N1(C(=O)CCC1=O)CCCCCl

Calculated Properties

JChem

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

0.47201675

LogD (pH = 7.4)

0.47201675

Log P

0.47201675

Molar Refractivity

46.0314

Polarizability

17.927744

Polar Surface Area

37.38

Rotatable Bonds

4

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