Molecule

ID:89003

General Information
Structure
Molecular Formula
C₆H₂Cl₃NO₂
Molecular Mass
226.44458
Exact Mass
224.91511135
Charge
0
InChI
InChI=1S/C6H2Cl3NO2/c7-3-1-5(9)6(10(11)12)2-4(3)8/h1-2H
InChIKey
IBRBMZRLVYKVRF-UHFFFAOYSA-N
Canonic Smiles
Clc1cc([N+](=O)[O-])c(cc1Cl)Cl
Isomeric Smiles
Clc1c(cc(c(c1)[N+](=O)[O-])Cl)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.725364
LogD (pH = 7.4)
3.725364
Log P
3.725364
Molar Refractivity
47.7971
Polarizability
18.153482
Polar Surface Area
45.82
Rotatable Bonds
1
Lipinski's Rule of Five
true
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
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