Molecule

ID:33510

General Information
Structure
MolImage
Molecular Formula
C₉H₉ClN₂O
Molecular Mass
196.63356
Exact Mass
196.0403406
Charge
0
InChI
InChI=1S/C9H9ClN2O/c10-8-5-6(3-4-11-8)9(13)12-7-1-2-7/h3-5,7H,1-2H2,(H,12,13)
InChIKey
CEOBTDBKBVPZMI-UHFFFAOYSA-N
Canonic Smiles
Clc1nccc(c1)C(=O)NC1CC1
Isomeric Smiles
C(=O)(NC1CC1)c1cc(ncc1)Cl
Calculated Properties
JChem
Acid pKa
13.916764
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.1196756
LogD (pH = 7.4)
1.119676
Log P
1.1196761
Molar Refractivity
50.9535
Polarizability
19.037525
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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