Molecule

ID:130599

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂ClNO₂
Molecular Mass
213.66078
Exact Mass
213.05565631
Charge
0
InChI
InChI=1S/C10H12ClNO2/c1-7(2)14-10(13)12-9-5-3-4-8(11)6-9/h3-7H,1-2H3,(H,12,13)
InChIKey
CWJSHJJYOPWUGX-UHFFFAOYSA-N
Canonic Smiles
CC(OC(=O)Nc1cccc(c1)Cl)C
Isomeric Smiles
CC(C)OC(=O)Nc1cccc(c1)Cl
Calculated Properties
JChem
Acid pKa
12.893281
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.207675
LogD (pH = 7.4)
3.2076735
Log P
3.207675
Molar Refractivity
56.5168
Polarizability
21.473263
Polar Surface Area
38.33
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
No Data Available
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Molecule Details
References
Bioactivity
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