Molecule

ID:90100

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂O₄
Molecular Mass
172.17848
Exact Mass
172.07355886
Charge
0
InChI
InChI=1S/C8H12O4/c1-11-6(9)8(4-3-5-8)7(10)12-2/h3-5H2,1-2H3
InChIKey
KIFHUHBBUBVJNH-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C1(CCC1)C(=O)OC
Isomeric Smiles
O=C(C1(CCC1)C(=O)OC)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.0405142
LogD (pH = 7.4)
1.0405142
Log P
1.0405142
Molar Refractivity
40.4003
Polarizability
16.363478
Polar Surface Area
52.6
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
No Data Available
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Molecule Details
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References
Bioactivity
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