Molecule

ID:41613

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂O₄
Molecular Mass
220.22128
Exact Mass
220.07355886
Charge
0
InChI
InChI=1S/C12H12O4/c1-14-10-3-4-11-8(6-10)5-9(7-16-11)12(13)15-2/h3-6H,7H2,1-2H3
InChIKey
VRHDLAUULLXIQN-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)C=C(CO2)C(=O)OC
Isomeric Smiles
C1(=Cc2c(OC1)ccc(c2)OC)C(=O)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.8333275
LogD (pH = 7.4)
1.8333275
Log P
1.8333275
Molar Refractivity
58.6259
Polarizability
22.612707
Polar Surface Area
44.76
Rotatable Bonds
3
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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