Molecule

ID:112222

General Information

Structure

MolImage

Molecular Formula

C₃H₄Cl₃NO₃

Molecular Mass

208.42776

Exact Mass

206.92567603

Charge

0

InChI

InChI=1S/C3H4Cl3NO3/c4-2(1-7(9)10)3(5,6)8/h2,8H,1H2

InChIKey

ACIKNQZQHDYTKW-UHFFFAOYSA-N

Canonic Smiles

ClC(C(Cl)(Cl)O)C[N+](=O)[O-]

Isomeric Smiles

OC(Cl)(Cl)C(Cl)C[N+](=O)[O-]

Calculated Properties

JChem

Acid pKa

3.626046

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

-0.52879506

LogD (pH = 7.4)

-1.5700347

Log P

1.3152014

Molar Refractivity

38.1281

Polarizability

14.865487

Polar Surface Area

66.05

Rotatable Bonds

3

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

Related Proteins

No Data Available

Click here to submit data

Molecular Spectra

No Data Available

Click here to submit data

Molecule Details

References

Bioactivity