Molecule

ID:82174

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄O₆
Molecular Mass
266.24666
Exact Mass
266.07903817
Charge
0
InChI
InChI=1S/C13H14O6/c1-17-10-7-11(18-2)9(13(16)19-3)6-8(10)4-5-12(14)15/h4-7H,1-3H3,(H,14,15)
InChIKey
QCXDXUQOIRUTLY-UHFFFAOYSA-N
Canonic Smiles
COc1cc(OC)c(cc1/C=C/C(=O)O)C(=O)OC
Isomeric Smiles
O=C(c1cc(c(cc1OC)OC)/C=C/C(=O)O)OC
Calculated Properties
JChem
Acid pKa
3.6928015
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.01845966
LogD (pH = 7.4)
-1.4841385
Log P
1.8242207
Molar Refractivity
68.0116
Polarizability
25.740778
Polar Surface Area
82.06
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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