Molecule

ID:57293

General Information
Structure
Molecular Formula
C₈H₉ClN₂O
Molecular Mass
184.62286
Exact Mass
184.0403406
Charge
0
InChI
InChI=1S/C8H9ClN2O/c9-4-3-8(12)11-7-2-1-5-10-6-7/h1-2,5-6H,3-4H2,(H,11,12)
InChIKey
IYXLAUXULIROGJ-UHFFFAOYSA-N
Canonic Smiles
ClCCC(=O)Nc1cccnc1
Isomeric Smiles
C(=O)(Nc1cnccc1)CCCl
Calculated Properties
JChem
Acid pKa
12.676216
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.73903435
LogD (pH = 7.4)
0.76726305
Log P
0.7676403
Molar Refractivity
48.2167
Polarizability
18.008041
Polar Surface Area
41.99
Rotatable Bonds
3
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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