Molecule

ID:81968

General Information
Structure
Molecular Formula
C₈H₁₂O₄
Molecular Mass
172.17848
Exact Mass
172.07355886
Charge
0
InChI
InChI=1S/C8H12O4/c1-8(7(10)12-3)4-5(8)6(9)11-2/h5H,4H2,1-3H3
InChIKey
NDRULFBEMISCLM-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C1CC1(C)C(=O)OC
Isomeric Smiles
O=C(C1(C(C1)C(=O)OC)C)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.6269974
LogD (pH = 7.4)
0.6269974
Log P
0.6269974
Molar Refractivity
40.322
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
No Data Available
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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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