Molecule

ID:113973

General Information
Structure
MolImage
Molecular Formula
C₈H₉ClN₂O
Molecular Mass
184.62286
Exact Mass
184.0403406
Charge
0
InChI
InChI=1S/C8H9ClN2O/c1-4-6(8(10)12)3-11-5(2)7(4)9/h3H,1-2H3,(H2,10,12)
InChIKey
AUNWPLQTWPWZDR-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1cnc(c(c1C)Cl)C
Isomeric Smiles
c1(c(c(c(nc1)C)Cl)C)C(=O)N
Calculated Properties
JChem
Acid pKa
13.705218
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.84491044
LogD (pH = 7.4)
0.85492086
Log P
0.8550499
Molar Refractivity
47.417
Polarizability
17.72853
Polar Surface Area
55.98
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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