Molecule
ID:80985
General Information
Molecular Formula
C₃H₂Cl₃NO
Molecular Mass
174.41308
Exact Mass
172.92019673
Charge
0
InChI
InChI=1S/C3H2Cl3NO/c4-1(2(5)6)3(7)8/h(H2,7,8)
InChIKey
BJVAUAPBLDCULS-UHFFFAOYSA-N
Canonic Smiles
ClC(=C(C(=O)N)Cl)Cl
Isomeric Smiles
O=C(C(=C(Cl)Cl)Cl)N
Calculated Properties
JChem
Acid pKa
8.966629
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
0.86941737
LogD (pH = 7.4)
0.87940353
Log P
0.8692854
Molar Refractivity
44.3045
Polarizability
13.09743
Polar Surface Area
43.09
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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