Molecule

ID:17537

General Information
Structure
Molecular Formula
C₁₁H₁₂O₄
Molecular Mass
208.21058
Exact Mass
208.07355886
Charge
0
InChI
InChI=1S/C11H12O4/c1-14-9-4-2-3-7-5-8(11(12)13)6-15-10(7)9/h2-4,8H,5-6H2,1H3,(H,12,13)
InChIKey
FTXQMXYVEKCYAO-UHFFFAOYSA-N
Canonic Smiles
COc1cccc2c1OCC(C2)C(=O)O
Isomeric Smiles
c12c(CC(CO2)C(=O)O)cccc1OC
Calculated Properties
JChem
Acid pKa
3.8145325
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.16714834
LogD (pH = 7.4)
-1.734636
Log P
1.5210124
Molar Refractivity
52.9809
Polarizability
20.713474
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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