Molecule

ID:82286

General Information
Structure
MolImage
Molecular Formula
C₈H₈ClNO
Molecular Mass
169.60822
Exact Mass
169.02944156
Charge
0
InChI
InChI=1S/C8H8ClNO/c1-5(11)6-2-3-7(9)8(10)4-6/h2-4H,10H2,1H3
InChIKey
CELXPDXOZXEXJX-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1ccc(c(c1)N)Cl
Isomeric Smiles
O=C(c1cc(c(cc1)Cl)N)C
Calculated Properties
JChem
Acid pKa
16.097843
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.3059149
LogD (pH = 7.4)
1.3060108
Log P
1.306012
Molar Refractivity
45.966
Polarizability
17.087004
Polar Surface Area
43.09
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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