Molecule

ID:70456

General Information
Structure
MolImage
Molecular Formula
C₉H₉Cl₂NO₂
Molecular Mass
234.07926
Exact Mass
233.00103389
Charge
0
InChI
InChI=1S/C9H9Cl2NO2/c1-2-14-9(13)5-3-6(10)7(11)4-8(5)12/h3-4H,2,12H2,1H3
InChIKey
YCSGBGFAINYTPQ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cc(Cl)c(cc1N)Cl
Isomeric Smiles
C(=O)(c1c(cc(c(c1)Cl)Cl)N)OCC
Calculated Properties
JChem
Acid pKa
18.160213
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.3626857
LogD (pH = 7.4)
3.362694
Log P
3.362694
Molar Refractivity
57.1419
Polarizability
21.5948
Polar Surface Area
52.32
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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