Molecule

ID:72341

General Information
Structure
MolImage
Molecular Formula
C₈H₉ClN₂O
Molecular Mass
184.62286
Exact Mass
184.0403406
Charge
0
InChI
InChI=1S/C8H9ClN2O/c1-6(9)8(12)11-7-4-2-3-5-10-7/h2-6H,1H3,(H,10,11,12)
InChIKey
CGOIKYFFLOPCNZ-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Cl)C)Nc1ccccn1
Isomeric Smiles
C(=O)(Nc1ncccc1)C(Cl)C
Calculated Properties
JChem
Acid pKa
11.776492
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.6803371
LogD (pH = 7.4)
1.6936585
Log P
1.6938493
Molar Refractivity
48.3247
Polarizability
18.013962
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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