Molecule

ID:117682

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂O₄
Molecular Mass
220.22128
Exact Mass
220.07355886
Charge
0
InChI
InChI=1S/C12H12O4/c13-11(8-1-2-8)7-16-10-5-3-9(4-6-10)12(14)15/h3-6,8H,1-2,7H2,(H,14,15)
InChIKey
XIWULNQPHBRBCJ-UHFFFAOYSA-N
Canonic Smiles
O=C(C1CC1)COc1ccc(cc1)C(=O)O
Isomeric Smiles
C1(CC1)C(=O)COc1ccc(C(=O)O)cc1
Calculated Properties
JChem
Acid pKa
4.352104
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.8846213
LogD (pH = 7.4)
-0.86389166
Log P
2.0605626
Molar Refractivity
56.8123
Polarizability
21.921524
Polar Surface Area
63.6
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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