Molecule

ID:87754

General Information

Structure

Molecular Formula

C₈H₅Cl₂N

Molecular Mass

186.038

Exact Mass

184.97990453

Charge

0

InChI

InChI=1S/C8H5Cl2N/c9-8(10,6-11)7-4-2-1-3-5-7/h1-5H

InChIKey

HDTAUMIOSWQZRW-UHFFFAOYSA-N

Canonic Smiles

N#CC(c1ccccc1)(Cl)Cl

Isomeric Smiles

N#CC(c1ccccc1)(Cl)Cl

Calculated Properties

JChem

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

3.3038058

LogD (pH = 7.4)

3.3038058

Log P

3.3038058

Molar Refractivity

46.3007

Polarizability

17.54656

Polar Surface Area

23.79

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