Molecule

ID:83441

General Information

Structure

Molecular Formula

C₄H₄Cl₃N

Molecular Mass

172.44026

Exact Mass

170.94093217

Charge

0

InChI

InChI=1S/C4H4Cl3N/c5-4(6,7)2-1-3-8/h1-2H2

InChIKey

IPZCMPDVAFFIID-UHFFFAOYSA-N

Canonic Smiles

N#CCCC(Cl)(Cl)Cl

Isomeric Smiles

N#CCCC(Cl)(Cl)Cl

Calculated Properties

JChem

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

1.789929

LogD (pH = 7.4)

1.789929

Log P

1.789929

Molar Refractivity

36.1386

Polarizability

13.686365

Polar Surface Area

23.79

Rotatable Bonds

2

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

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References

Bioactivity