Molecule

ID:129126

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)12-6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3,(H,12,13)
InChIKey
LFULEKSKNZEWOE-UHFFFAOYSA-N
Canonic Smiles
CCC(=O)Nc1ccc(c(c1)Cl)Cl
Isomeric Smiles
Clc1ccc(NC(=O)CC)cc1Cl
Calculated Properties
JChem
Acid pKa
13.898777
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
20.862705
Polar Surface Area
29.1
Rotatable Bonds
2
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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