Molecule

ID:75056

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂O₅
Molecular Mass
176.16718
Exact Mass
176.06847348
Charge
0
InChI
InChI=1S/C7H12O5/c1-3-11-6(9)5(8)7(10)12-4-2/h5,8H,3-4H2,1-2H3
InChIKey
VXZQTXSCMRPKMH-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(C(=O)OCC)O
Isomeric Smiles
O(C(=O)C(O)C(=O)OCC)CC
Calculated Properties
JChem
Acid pKa
7.801684
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.42363366
LogD (pH = 7.4)
0.28060654
Log P
-0.040871706
Molar Refractivity
39.3614
Polarizability
15.942755
Polar Surface Area
72.83
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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