Molecule

ID:69448

General Information

Structure

Molecular Formula

C₆H₅Cl₂N

Molecular Mass

162.0166

Exact Mass

160.97990453

Charge

0

InChI

InChI=1S/C6H5Cl2N/c1-4-3-9-6(8)2-5(4)7/h2-3H,1H3

InChIKey

DUPJNQNLAKJWKU-UHFFFAOYSA-N

Canonic Smiles

Clc1ncc(c(c1)Cl)C

Isomeric Smiles

c1(cc(c(cn1)C)Cl)Cl

Calculated Properties

JChem

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

2.6972568

LogD (pH = 7.4)

2.6972613

Log P

2.6972613

Molar Refractivity

39.6132

Polarizability

15.043211

Polar Surface Area

12.89

Rotatable Bonds

0

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