Molecule

ID:35596

General Information

Structure

Molecular Formula

C₇H₇Cl₂N

Molecular Mass

176.04318

Exact Mass

174.99555459

Charge

0

InChI

InChI=1S/C7H7Cl2N/c1-10-6-4-2-3-5(8)7(6)9/h2-4,10H,1H3

InChIKey

GWLLSHKYKAHDFV-UHFFFAOYSA-N

Canonic Smiles

CNc1cccc(c1Cl)Cl

Isomeric Smiles

c1(c(NC)cccc1Cl)Cl

Calculated Properties

JChem

H Acceptors

1

H Donor

1

LogD (pH = 5.5)

2.6521926

LogD (pH = 7.4)

2.654089

Log P

2.6541133

Molar Refractivity

45.8614

Polarizability

17.099728

Polar Surface Area

12.03

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