Molecule

ID:81241

General Information
Structure
MolImage
Molecular Formula
C₉H₉ClO
Molecular Mass
168.62016
Exact Mass
168.03419259
Charge
0
InChI
InChI=1S/C9H9ClO/c1-7(11)6-8-4-2-3-5-9(8)10/h2-5H,6H2,1H3
InChIKey
LWGNDIMNCPMZOF-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Cc1ccccc1Cl
Isomeric Smiles
O=C(Cc1ccccc1Cl)C
Calculated Properties
JChem
Acid pKa
14.758429
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.5446644
LogD (pH = 7.4)
2.5446644
Log P
2.5446644
Molar Refractivity
45.7215
Polarizability
17.786575
Polar Surface Area
17.07
Rotatable Bonds
2
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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