Molecule

ID:53413

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀ClNO₂
Molecular Mass
199.6342
Exact Mass
199.04000625
Charge
0
InChI
InChI=1S/C9H10ClNO2/c1-6(12)11-7-3-4-9(13-2)8(10)5-7/h3-5H,1-2H3,(H,11,12)
InChIKey
WNOVNNUWOUKIOL-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1Cl)NC(=O)C
Isomeric Smiles
c1cc(NC(=O)C)cc(c1OC)Cl
Calculated Properties
JChem
Acid pKa
14.608113
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.6573296
LogD (pH = 7.4)
1.6573296
Log P
1.6573296
Molar Refractivity
52.189
Polarizability
19.64805
Polar Surface Area
38.33
Rotatable Bonds
2
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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