Molecule

ID:80953

General Information
Structure
MolImage
Molecular Formula
C₈H₉ClN₂O
Molecular Mass
184.62286
Exact Mass
184.0403406
Charge
0
InChI
InChI=1S/C8H9ClN2O/c1-6-2-3-10-7(4-6)11-8(12)5-9/h2-4H,5H2,1H3,(H,10,11,12)
InChIKey
DFOXLZBORMTYGQ-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(NC(=O)CCl)ncc1
Isomeric Smiles
N(c1cc(ccn1)C)C(=O)CCl
Calculated Properties
JChem
Acid pKa
11.827832
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.5603886
LogD (pH = 7.4)
1.6374044
Log P
1.6385065
Molar Refractivity
48.872
Polarizability
17.938549
Polar Surface Area
41.99
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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