Molecule

ID:43334

General Information

Structure

Molecular Formula

C₆H₄Cl₃NO

Molecular Mass

212.46106

Exact Mass

210.93584679

Charge

0

InChI

InChI=1S/C6H4Cl3NO/c7-4-1-10-6(9)5(8)3(4)2-11/h1,11H,2H2

InChIKey

BLYGPJRHCYGHLG-UHFFFAOYSA-N

Canonic Smiles

OCc1c(Cl)cnc(c1Cl)Cl

Isomeric Smiles

c1(c(c(ncc1Cl)Cl)Cl)CO

Calculated Properties

JChem

Acid pKa

14.141153

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

2.0205348

LogD (pH = 7.4)

2.0205348

Log P

2.0205348

Molar Refractivity

46.1927

Polarizability

17.823465

Polar Surface Area

33.12

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