Molecule

ID:45355

General Information
Structure
Molecular Formula
C₈H₉ClN₂O
Molecular Mass
184.62286
Exact Mass
184.0403406
Charge
0
InChI
InChI=1S/C8H9ClN2O/c1-5(12)11-8-4-6(10)2-3-7(8)9/h2-4H,10H2,1H3,(H,11,12)
InChIKey
KVTQSFAUWXNUGN-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1cc(N)ccc1Cl
Isomeric Smiles
c1(NC(=O)C)cc(N)ccc1Cl
Calculated Properties
JChem
Acid pKa
12.774307
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.9837789
LogD (pH = 7.4)
0.98604417
Log P
0.9860749
Molar Refractivity
50.4262
Polarizability
18.242939
Polar Surface Area
55.12
Rotatable Bonds
1
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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