Molecule

ID:74478

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃ClO
Molecular Mass
208.68402
Exact Mass
208.06549272
Charge
0
InChI
InChI=1S/C12H13ClO/c13-11-8-4-3-7-10(11)12(14)9-5-1-2-6-9/h3-4,7-9H,1-2,5-6H2
InChIKey
QIJMMRNZBJHXRI-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1Cl)C1CCCC1
Isomeric Smiles
O=C(c1ccccc1Cl)C1CCCC1
Calculated Properties
JChem
Acid pKa
17.62606
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.8038716
LogD (pH = 7.4)
3.8038716
Log P
3.8038716
Molar Refractivity
57.8668
Polarizability
22.575857
Polar Surface Area
17.07
Rotatable Bonds
2
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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