Molecule

ID:21751

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂O₅
Molecular Mass
176.16718
Exact Mass
176.06847348
Charge
0
InChI
InChI=1S/C7H12O5/c1-11-4-5-12-7(10)3-2-6(8)9/h2-5H2,1H3,(H,8,9)
InChIKey
CKCOHXVHUGFEHI-UHFFFAOYSA-N
Canonic Smiles
COCCOC(=O)CCC(=O)O
Isomeric Smiles
C(=O)(CCC(=O)OCCOC)O
Calculated Properties
JChem
Acid pKa
4.1430545
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.6722842
LogD (pH = 7.4)
-3.370947
Log P
-0.29956442
Molar Refractivity
39.3496
Polarizability
15.778448
Polar Surface Area
72.83
Rotatable Bonds
7
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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