Molecule

ID:42147

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆O₄
Molecular Mass
224.25304
Exact Mass
224.10485899
Charge
0
InChI
InChI=1S/C12H16O4/c1-12(2,3)16-11(14)8-15-10-6-4-9(13)5-7-10/h4-7,13H,8H2,1-3H3
InChIKey
YYDLJZGSVBZPSF-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)COc1ccc(cc1)O
Isomeric Smiles
C(=O)(OC(C)(C)C)COc1ccc(cc1)O
Calculated Properties
JChem
Acid pKa
9.895634
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.1898289
LogD (pH = 7.4)
2.1884687
Log P
2.1898463
Molar Refractivity
59.1614
Polarizability
23.438524
Polar Surface Area
55.76
Rotatable Bonds
5
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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