Molecule

ID:31393

General Information
Structure
Molecular Formula
C₁₁H₁₁ClO₄
Molecular Mass
242.65564
Exact Mass
242.03458651
Charge
0
InChI
InChI=1S/C11H11ClO4/c1-16-10-4-2-7(12)6-8(10)9(13)3-5-11(14)15/h2,4,6H,3,5H2,1H3,(H,14,15)
InChIKey
UKOWUQIVWVDBGE-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1C(=O)CCC(=O)O)Cl
Isomeric Smiles
c1(C(=O)CCC(=O)O)c(ccc(c1)Cl)OC
Calculated Properties
JChem
Acid pKa
3.6090577
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.08449007
LogD (pH = 7.4)
-1.5377278
Log P
1.8021295
Molar Refractivity
58.6221
Polarizability
22.742865
Polar Surface Area
63.6
Rotatable Bonds
5
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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