Molecule

ID:85830

General Information
Structure
MolImage
Molecular Formula
C₉H₉ClO
Molecular Mass
168.62016
Exact Mass
168.03419259
Charge
0
InChI
InChI=1S/C9H9ClO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKey
KTJRGPZVSKWRTJ-UHFFFAOYSA-N
Canonic Smiles
ClCCC(=O)c1ccccc1
Isomeric Smiles
O=C(c1ccccc1)CCCl
Calculated Properties
JChem
Acid pKa
15.403359
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.30525
LogD (pH = 7.4)
2.30525
Log P
2.30525
Molar Refractivity
45.9134
Polarizability
17.719517
Polar Surface Area
17.07
Rotatable Bonds
3
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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