Molecule

ID:23144

General Information
Structure
MolImage
Molecular Formula
C₈H₉ClN₂O
Molecular Mass
184.62286
Exact Mass
184.0403406
Charge
0
InChI
InChI=1S/C8H9ClN2O/c1-5(12)11-6-2-3-7(9)8(10)4-6/h2-4H,10H2,1H3,(H,11,12)
InChIKey
MIIPQGGYCFVDAI-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1ccc(c(c1)N)Cl
Isomeric Smiles
c1(cc(NC(=O)C)ccc1Cl)N
Calculated Properties
JChem
Acid pKa
14.250536
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.98574096
LogD (pH = 7.4)
0.98607063
Log P
0.9860749
Molar Refractivity
50.4262
Polarizability
18.24191
Polar Surface Area
55.12
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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