Molecule

ID:86953

General Information
Structure
MolImage
Molecular Formula
C₆H₈O₃
Molecular Mass
128.12592
Exact Mass
128.04734412
Charge
0
InChI
InChI=1S/C6H8O3/c1-4-2-5(7)9-6(8)3-4/h4H,2-3H2,1H3
InChIKey
MGICRVTUCPFQQZ-UHFFFAOYSA-N
Canonic Smiles
CC1CC(=O)OC(=O)C1
Isomeric Smiles
O1C(=O)CC(CC1=O)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.4672768
LogD (pH = 7.4)
0.4672768
Log P
0.4672768
Molar Refractivity
29.4812
Polarizability
11.971691
Polar Surface Area
43.37
Rotatable Bonds
0
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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