Molecule

ID:84735

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄O₅
Molecular Mass
238.23656
Exact Mass
238.08412355
Charge
0
InChI
InChI=1S/C12H14O5/c1-15-9-7-11(17-3)10(16-2)6-8(9)4-5-12(13)14/h4-7H,1-3H3,(H,13,14)
InChIKey
XCEGAEUDHJEYRY-UHFFFAOYSA-N
Canonic Smiles
COc1cc(OC)c(cc1/C=C/C(=O)O)OC
Isomeric Smiles
O=C(/C=C/c1c(cc(c(c1)OC)OC)OC)O
Calculated Properties
JChem
Acid pKa
3.6984277
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.13725336
LogD (pH = 7.4)
-1.6430337
Log P
1.6630725
Molar Refractivity
62.4495
Polarizability
23.79578
Polar Surface Area
64.99
Rotatable Bonds
5
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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