Molecule

ID:45117

General Information
Structure
MolImage
Molecular Formula
C₈H₈ClNO
Molecular Mass
169.60822
Exact Mass
169.02944156
Charge
0
InChI
InChI=1S/C8H8ClNO/c1-5-7(6(2)11)3-4-8(9)10-5/h3-4H,1-2H3
InChIKey
DBNGGBZNHWCNBS-UHFFFAOYSA-N
Canonic Smiles
Cc1nc(Cl)ccc1C(=O)C
Isomeric Smiles
n1c(c(ccc1Cl)C(=O)C)C
Calculated Properties
JChem
Acid pKa
15.733269
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.2688038
LogD (pH = 7.4)
1.2688128
Log P
1.2688129
Molar Refractivity
44.7615
Polarizability
16.88368
Polar Surface Area
29.96
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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