Molecule

ID:50864

General Information

Structure

Molecular Formula

C₆H₅ClIN

Molecular Mass

253.46807

Exact Mass

252.91552485

Charge

0

InChI

InChI=1S/C6H5ClIN/c1-4-2-3-9-6(7)5(4)8/h2-3H,1H3

InChIKey

ZWXCPWVRUTYWCA-UHFFFAOYSA-N

Canonic Smiles

Cc1ccnc(c1I)Cl

Isomeric Smiles

c1cnc(c(c1C)I)Cl

Calculated Properties

JChem

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

3.0221555

LogD (pH = 7.4)

3.022161

Log P

3.022161

Molar Refractivity

48.1709

Polarizability

18.449673

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