Molecule

ID:71774

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁ClO₄
Molecular Mass
266.67704
Exact Mass
266.03458651
Charge
0
InChI
InChI=1S/C13H11ClO4/c1-8-3-2-4-10(14)12(8)17-7-9-5-6-11(18-9)13(15)16/h2-6H,7H2,1H3,(H,15,16)
InChIKey
IJRZZPXUKJUXDF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(o1)COc1c(C)cccc1Cl
Isomeric Smiles
o1c(ccc1C(=O)O)COc1c(cccc1Cl)C
Calculated Properties
JChem
Acid pKa
3.112363
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.9361833
LogD (pH = 7.4)
-0.16428733
Log P
3.2953444
Molar Refractivity
66.5044
Polarizability
25.370317
Polar Surface Area
59.67
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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