Molecule

ID:57491

General Information
Structure
MolImage
Molecular Formula
C₈H₉ClN₂O
Molecular Mass
184.62286
Exact Mass
184.0403406
Charge
0
InChI
InChI=1S/C8H9ClN2O/c1-6(12)10-4-7-2-3-8(9)11-5-7/h2-3,5H,4H2,1H3,(H,10,12)
InChIKey
PKLYKZAYVXYVQX-UHFFFAOYSA-N
Canonic Smiles
CC(=O)NCc1ccc(nc1)Cl
Isomeric Smiles
n1c(Cl)ccc(c1)CNC(=O)C
Calculated Properties
JChem
Acid pKa
14.024255
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.5244015
LogD (pH = 7.4)
0.52441007
Log P
0.5244103
Molar Refractivity
47.6844
Polarizability
18.121826
Polar Surface Area
41.99
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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