Molecule

ID:57971

General Information
Structure
MolImage
Molecular Formula
C₉H₉Cl₂NO₂
Molecular Mass
234.07926
Exact Mass
233.00103389
Charge
0
InChI
InChI=1S/C9H9Cl2NO2/c1-5-2-6(10)3-7(11)9(5)14-4-8(12)13/h2-3H,4H2,1H3,(H2,12,13)
InChIKey
CQMQNBWKQHNWPP-UHFFFAOYSA-N
Canonic Smiles
NC(=O)COc1c(C)cc(cc1Cl)Cl
Isomeric Smiles
c1c(cc(c(c1C)OCC(=O)N)Cl)Cl
Calculated Properties
JChem
Acid pKa
13.679739
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.208126
LogD (pH = 7.4)
2.2081263
Log P
2.208126
Molar Refractivity
55.0788
Polarizability
21.519289
Polar Surface Area
52.32
Rotatable Bonds
3
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
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Molecule Details
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References
Bioactivity
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