Molecule

ID:11307

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆O₅
Molecular Mass
228.24174
Exact Mass
228.09977361
Charge
0
InChI
InChI=1S/C11H16O5/c1-10(2)6-11(3-4-15-10)7(9(13)14)5-8(12)16-11/h7H,3-6H2,1-2H3,(H,13,14)
InChIKey
FQSXVGKZDFOMPF-UHFFFAOYSA-N
Canonic Smiles
O=C1CC(C2(O1)CCOC(C2)(C)C)C(=O)O
Isomeric Smiles
C1(CC2(CCO1)OC(=O)CC2C(=O)O)(C)C
Calculated Properties
JChem
Acid pKa
4.122027
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.2824287
LogD (pH = 7.4)
-2.9746537
Log P
0.11030978
Molar Refractivity
53.8161
Polarizability
21.635191
Polar Surface Area
72.83
Rotatable Bonds
1
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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