Molecule

ID:123163

General Information
Structure
MolImage
Molecular Formula
C₉H₉Cl₂NO₂
Molecular Mass
234.07926
Exact Mass
233.00103389
Charge
0
InChI
InChI=1S/C9H9Cl2NO2/c10-5-1-2-6(7(11)3-5)8(12)4-9(13)14/h1-3,8H,4,12H2,(H,13,14)
InChIKey
QGHQDRDWQIHGKZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC(c1ccc(cc1Cl)Cl)N
Isomeric Smiles
c1(c(cc(cc1)Cl)Cl)C(CC(=O)O)N
Calculated Properties
JChem
Acid pKa
3.0330281
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.18193188
LogD (pH = 7.4)
-0.1837831
Log P
-0.18117745
Molar Refractivity
54.5952
Polarizability
21.717878
Polar Surface Area
63.32
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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