Molecule

ID:80425

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄O₅
Molecular Mass
250.24726
Exact Mass
250.08412355
Charge
0
InChI
InChI=1S/C13H14O5/c1-2-17-12(16)13-5-3-7(4-6-13)8-9(13)11(15)18-10(8)14/h3,5,7-9H,2,4,6H2,1H3
InChIKey
YUHKVFTVEJNHJO-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C12CCC(C=C1)C1C2C(=O)OC1=O
Isomeric Smiles
O1C(=O)C2C(C3(C=CC2CC3)C(=O)OCC)C1=O
Calculated Properties
JChem
Acid pKa
18.638021
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.9899054
LogD (pH = 7.4)
0.9899054
Log P
0.9899054
Molar Refractivity
61.002
Polarizability
23.954832
Polar Surface Area
69.67
Rotatable Bonds
3
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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