Molecule

ID:17538

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂O₄
Molecular Mass
208.21058
Exact Mass
208.07355886
Charge
0
InChI
InChI=1S/C11H12O4/c1-14-9-2-3-10-7(5-9)4-8(6-15-10)11(12)13/h2-3,5,8H,4,6H2,1H3,(H,12,13)
InChIKey
YFYLMFXPYODSEB-UHFFFAOYSA-N
Canonic Smiles
COc1cc2CC(COc2cc1)C(=O)O
Isomeric Smiles
c12c(OCC(C1)C(=O)O)ccc(c2)OC
Calculated Properties
JChem
Acid pKa
3.7846062
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.19605243
LogD (pH = 7.4)
-1.748372
Log P
1.5210124
Molar Refractivity
52.9809
Polarizability
20.711128
Polar Surface Area
55.76
Rotatable Bonds
2
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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