Molecule

ID:17710

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄O₅
Molecular Mass
238.23656
Exact Mass
238.08412355
Charge
0
InChI
InChI=1S/C12H14O5/c1-16-8-3-5-11(17-2)9(7-8)10(13)4-6-12(14)15/h3,5,7H,4,6H2,1-2H3,(H,14,15)
InChIKey
HSFBDVDTGCGJBZ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1C(=O)CCC(=O)O)OC
Isomeric Smiles
c1(c(ccc(c1)OC)OC)C(=O)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.7023292
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.75614315
LogD (pH = 7.4)
-2.26412
Log P
1.0404135
Molar Refractivity
60.2805
Polarizability
23.362862
Polar Surface Area
72.83
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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