Molecule

ID:87380

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃ClO₂
Molecular Mass
224.68342
Exact Mass
224.06040734
Charge
0
InChI
InChI=1S/C12H13ClO2/c13-11(14)12(6-8-15-9-7-12)10-4-2-1-3-5-10/h1-5H,6-9H2
InChIKey
MNCVQLSKZIVCDW-UHFFFAOYSA-N
Canonic Smiles
ClC(=O)C1(CCOCC1)c1ccccc1
Isomeric Smiles
O1CCC(c2ccccc2)(CC1)C(=O)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.420808
LogD (pH = 7.4)
2.420808
Log P
2.420808
Molar Refractivity
59.8489
Polarizability
23.27571
Polar Surface Area
26.3
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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