Molecule

ID:19034

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁ClO₃
Molecular Mass
226.65624
Exact Mass
226.03967189
Charge
0
InChI
InChI=1S/C11H11ClO3/c12-7-9(13)8-2-3-10-11(6-8)15-5-1-4-14-10/h2-3,6H,1,4-5,7H2
InChIKey
SPKGWHDVENEFOI-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)c1ccc2c(c1)OCCCO2
Isomeric Smiles
c12cc(C(=O)CCl)ccc1OCCCO2
Calculated Properties
JChem
Acid pKa
15.411569
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.6413294
LogD (pH = 7.4)
1.6413294
Log P
1.6413294
Molar Refractivity
57.0368
Polarizability
22.08261
Polar Surface Area
35.53
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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