Molecule

ID:50072

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁ClO₂
Molecular Mass
198.64614
Exact Mass
198.04475727
Charge
0
InChI
InChI=1S/C10H11ClO2/c1-2-5-13-10-4-3-8(7-12)6-9(10)11/h3-4,6-7H,2,5H2,1H3
InChIKey
GCUFCLHWCSRRFY-UHFFFAOYSA-N
Canonic Smiles
CCCOc1ccc(cc1Cl)C=O
Isomeric Smiles
c1(c(ccc(c1)C=O)OCCC)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.011452
LogD (pH = 7.4)
3.011452
Log P
3.011452
Molar Refractivity
53.1826
Polarizability
20.320713
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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