Molecule

ID:1475

General Information

Structure

MolImage

Molecular Formula

C₃H₆Cl₂

Molecular Mass

112.98574

Exact Mass

111.98465555

Charge

0

InChI

InChI=1S/C3H6Cl2/c1-3(5)2-4/h3H,2H2,1H3/t3-/m1/s1

InChIKey

KNKRKFALVUDBJE-GSVOUGTGSA-N

Canonic Smiles

ClC[C@H](Cl)C

Isomeric Smiles

C[C@@H](Cl)CCl

Calculated Properties

JChem

H Acceptors

0

H Donor

0

LogD (pH = 5.5)

1.9170797

LogD (pH = 7.4)

1.9170797

Log P

1.9170797

Molar Refractivity

25.0744

Polarizability

9.977678

Polar Surface Area

0.0

Rotatable Bonds

1

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

2.13

LOG S

-1.73

Solubility (Water)

2.11e+00 g/l

Data Source

Names and Identifiers

Registration numbers

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

References

Bioactivity