Molecule

ID:28234

General Information
Structure
MolImage
Molecular Formula
C₉H₉ClN₂O
Molecular Mass
196.63356
Exact Mass
196.0403406
Charge
0
InChI
InChI=1S/C9H9ClN2O/c10-8-7(2-1-5-11-8)12-9(13)6-3-4-6/h1-2,5-6H,3-4H2,(H,12,13)
InChIKey
IJFLBOULCFYVKB-UHFFFAOYSA-N
Canonic Smiles
O=C(C1CC1)Nc1cccnc1Cl
Isomeric Smiles
C(=O)(Nc1c(nccc1)Cl)C1CC1
Calculated Properties
JChem
Acid pKa
11.701535
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.5972959
LogD (pH = 7.4)
1.5972811
Log P
1.5973018
Molar Refractivity
52.0294
Polarizability
19.24429
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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