Molecule

ID:67462

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂O₄
Molecular Mass
160.16778
Exact Mass
160.07355886
Charge
0
InChI
InChI=1S/C7H12O4/c1-4-11-6(10)7(2,3)5(8)9/h4H2,1-3H3,(H,8,9)
InChIKey
WDWFSABLPAHCPF-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(C(=O)O)(C)C
Isomeric Smiles
C(=O)(C(C(=O)OCC)(C)C)O
Calculated Properties
JChem
Acid pKa
4.111733
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.13196471
LogD (pH = 7.4)
-1.8209414
Log P
1.2705853
Molar Refractivity
37.581
Polarizability
15.012891
Polar Surface Area
63.6
Rotatable Bonds
4
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
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Molecule Details
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References
Bioactivity
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