Molecule

ID:79535

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆O₄
Molecular Mass
224.25304
Exact Mass
224.10485899
Charge
0
InChI
InChI=1S/C12H16O4/c1-3-4-10-8(6-12(14)15)5-9(16-2)7-11(10)13/h5,7,13H,3-4,6H2,1-2H3,(H,14,15)
InChIKey
UVWPXXPOWOVWLI-UHFFFAOYSA-N
Canonic Smiles
CCCc1c(CC(=O)O)cc(cc1O)OC
Isomeric Smiles
O=C(Cc1cc(cc(c1CCC)O)OC)O
Calculated Properties
JChem
Acid pKa
4.090149
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.1291406
LogD (pH = 7.4)
-0.5551224
Log P
2.5523162
Molar Refractivity
60.0529
Polarizability
23.114294
Polar Surface Area
66.76
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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