Molecule

ID:14525

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆O₄
Molecular Mass
212.24234
Exact Mass
212.10485899
Charge
0
InChI
InChI=1S/C11H16O4/c1-6-8(10(13)14)7(5-12)9(15-6)11(2,3)4/h12H,5H2,1-4H3,(H,13,14)
InChIKey
FDSKGVGFTCCVAG-UHFFFAOYSA-N
Canonic Smiles
OCc1c(C(=O)O)c(oc1C(C)(C)C)C
Isomeric Smiles
c1(c(oc(c1C(=O)O)C)C(C)(C)C)CO
Calculated Properties
JChem
Acid pKa
4.091654
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.24663286
LogD (pH = 7.4)
-1.4358237
Log P
1.6683432
Molar Refractivity
56.3366
Polarizability
21.097227
Polar Surface Area
70.67
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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