Molecule

ID:79294

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁ClO₃
Molecular Mass
226.65624
Exact Mass
226.03967189
Charge
0
InChI
InChI=1S/C11H11ClO3/c12-4-1-5-14-8-2-3-9-10(13)7-15-11(9)6-8/h2-3,6H,1,4-5,7H2
InChIKey
HUQBKGMQOOKCMY-UHFFFAOYSA-N
Canonic Smiles
ClCCCOc1ccc2c(c1)OCC2=O
Isomeric Smiles
O1c2cc(ccc2C(=O)C1)OCCCCl
Calculated Properties
JChem
Acid pKa
8.336283
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.6406976
LogD (pH = 7.4)
1.5938109
Log P
1.6413294
Molar Refractivity
57.0368
Polarizability
22.07966
Polar Surface Area
35.53
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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