Molecule

ID:118655

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃ClO₂
Molecular Mass
236.69412
Exact Mass
236.06040734
Charge
0
InChI
InChI=1S/C13H13ClO2/c1-8(2)9-3-4-12-11(5-9)10(7-14)6-13(15)16-12/h3-6,8H,7H2,1-2H3
InChIKey
CACWJXMMNAZKJO-UHFFFAOYSA-N
Canonic Smiles
ClCc1cc(=O)oc2c1cc(cc2)C(C)C
Isomeric Smiles
c12c(cc(=O)oc1ccc(c2)C(C)C)CCl
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.4015841
LogD (pH = 7.4)
3.4015841
Log P
3.4015841
Molar Refractivity
64.8471
Polarizability
24.80391
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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