Molecule

ID:119151

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄O₅
Molecular Mass
238.23656
Exact Mass
238.08412355
Charge
0
InChI
InChI=1S/C12H14O5/c1-17-10-4-2-8(3-5-10)6-9(12(15)16)7-11(13)14/h2-5,9H,6-7H2,1H3,(H,13,14)(H,15,16)
InChIKey
WASXIGSMDGCLLR-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)CC(C(=O)O)CC(=O)O
Isomeric Smiles
C(=O)(C(CC(=O)O)Cc1ccc(cc1)OC)O
Calculated Properties
JChem
Acid pKa
3.8457742
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.41842228
LogD (pH = 7.4)
-3.631663
Log P
1.5652047
Molar Refractivity
59.2707
Polarizability
23.154951
Polar Surface Area
83.83
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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