Molecule

ID:35324

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁ClO₂
Molecular Mass
222.66754
Exact Mass
222.04475727
Charge
0
InChI
InChI=1S/C12H11ClO2/c13-12-4-2-1-3-11(12)8-5-9(14)7-10(15)6-8/h1-4,8H,5-7H2
InChIKey
BPFBAVBCEHCMFU-UHFFFAOYSA-N
Canonic Smiles
O=C1CC(=O)CC(C1)c1ccccc1Cl
Isomeric Smiles
C1(c2c(Cl)cccc2)CC(=O)CC(=O)C1
Calculated Properties
JChem
Acid pKa
3.3806856
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.7590627
LogD (pH = 7.4)
-0.27913198
Log P
2.8457787
Molar Refractivity
58.389
Polarizability
22.671917
Polar Surface Area
34.14
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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