Molecule

ID:85754

General Information
Structure
MolImage
Molecular Formula
C₆H₂Cl₃NO₂
Molecular Mass
226.44458
Exact Mass
224.91511135
Charge
0
InChI
InChI=1S/C6H2Cl3NO2/c7-3-1-2-4(10(11)12)6(9)5(3)8/h1-2H
InChIKey
BGKIECJVXXHLDP-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(c(c1Cl)Cl)Cl
Isomeric Smiles
[N+](=O)(c1c(c(c(cc1)Cl)Cl)Cl)[O-]
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
46.7929
Polarizability
18.18143
Polar Surface Area
43.14
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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