Molecule

ID:84533

General Information
Structure
MolImage
Molecular Formula
C₉H₉Cl₂NO
Molecular Mass
218.07986
Exact Mass
217.00611927
Charge
0
InChI
InChI=1S/C9H9Cl2NO/c1-2-9(13)12-8-4-6(10)3-7(11)5-8/h3-5H,2H2,1H3,(H,12,13)
InChIKey
LHMVKQWXRUZZJG-UHFFFAOYSA-N
Canonic Smiles
CCC(=O)Nc1cc(Cl)cc(c1)Cl
Isomeric Smiles
N(c1cc(cc(c1)Cl)Cl)C(=O)CC
Calculated Properties
JChem
Acid pKa
13.598555
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.1195815
LogD (pH = 7.4)
3.1195812
Log P
3.1195815
Molar Refractivity
55.1575
Polarizability
20.839474
Polar Surface Area
29.1
Rotatable Bonds
2
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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