Molecule

ID:87135

General Information
Structure
MolImage
Molecular Formula
C₅H₆Cl₃NO₂
Molecular Mass
218.46564
Exact Mass
216.94641148
Charge
0
InChI
InChI=1S/C5H6Cl3NO2/c1-2-3(10)9-4(11-2)5(6,7)8/h2,4H,1H3,(H,9,10)
InChIKey
POJOLBZNOBOLAH-UHFFFAOYSA-N
Canonic Smiles
CC1OC(NC1=O)C(Cl)(Cl)Cl
Isomeric Smiles
N1C(C(Cl)(Cl)Cl)OC(C1=O)C
Calculated Properties
JChem
Acid pKa
6.688393
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.2934674
LogD (pH = 7.4)
0.72941804
Log P
1.3175396
Molar Refractivity
43.033
Polarizability
17.009884
Polar Surface Area
38.33
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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