Molecule

ID:54076

General Information
Structure
Molecular Formula
C₇H₁₂O₅
Molecular Mass
176.16718
Exact Mass
176.06847348
Charge
0
InChI
InChI=1S/C7H12O5/c1-10-6(9)4-5(8)7(11-2)12-3/h7H,4H2,1-3H3
InChIKey
PJYQRBMGZRVNSQ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CC(=O)C(OC)OC
Isomeric Smiles
C(C(=O)CC(=O)OC)(OC)OC
Calculated Properties
JChem
Acid pKa
10.223983
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.32465938
LogD (pH = 7.4)
0.32401717
Log P
0.32466757
Molar Refractivity
39.711
Polarizability
16.008715
Polar Surface Area
61.83
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
References
Bioactivity
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