Molecule

ID:50122

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅ClO₂
Molecular Mass
226.6993
Exact Mass
226.0760574
Charge
0
InChI
InChI=1S/C12H15ClO2/c1-4-5-15-11-6-8(2)12(13)9(3)10(11)7-14/h6-7H,4-5H2,1-3H3
InChIKey
QDEJUKLFLGRPRX-UHFFFAOYSA-N
Canonic Smiles
CCCOc1cc(C)c(c(c1C=O)C)Cl
Isomeric Smiles
c1(c(c(c(cc1OCCC)C)Cl)C)C=O
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.038295
LogD (pH = 7.4)
4.038295
Log P
4.038295
Molar Refractivity
63.265
Polarizability
23.818659
Polar Surface Area
26.3
Rotatable Bonds
4
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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