Molecule

ID:17709

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄O₅
Molecular Mass
238.23656
Exact Mass
238.08412355
Charge
0
InChI
InChI=1S/C12H14O5/c1-16-8-3-4-9(11(7-8)17-2)10(13)5-6-12(14)15/h3-4,7H,5-6H2,1-2H3,(H,14,15)
InChIKey
NRTGCJCRCNCNNC-UHFFFAOYSA-N
Canonic Smiles
COc1cc(OC)ccc1C(=O)CCC(=O)O
Isomeric Smiles
c1(c(cc(cc1)OC)OC)C(=O)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.5068984
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.94462806
LogD (pH = 7.4)
-2.3329003
Log P
1.0404135
Molar Refractivity
60.2805
Polarizability
23.363136
Polar Surface Area
72.83
Rotatable Bonds
6
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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