Molecule

ID:17698

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄O₄
Molecular Mass
222.23716
Exact Mass
222.08920893
Charge
0
InChI
InChI=1S/C12H14O4/c1-12(2)6-8-4-3-5-9(11(8)16-12)15-7-10(13)14/h3-5H,6-7H2,1-2H3,(H,13,14)
InChIKey
BDCGKUGCTFTPLS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1cccc2c1OC(C2)(C)C
Isomeric Smiles
c12c(CC(O2)(C)C)cccc1OCC(=O)O
Calculated Properties
JChem
Acid pKa
3.624019
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
7.4482313E-4
LogD (pH = 7.4)
-1.4615794
Log P
1.8729268
Molar Refractivity
57.4356
Polarizability
22.470192
Polar Surface Area
55.76
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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