Molecule

ID:120983

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₂O₄
Molecular Mass
266.29302
Exact Mass
266.12665707
Charge
0
InChI
InChI=1S/C13H18N2O4/c1-7(2)15-9(4)12(8(3)14-15)10(16)6-11(17)13(18)19-5/h7H,6H2,1-5H3
InChIKey
YLKDWDNUFHGGSH-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C(=O)CC(=O)c1c(C)nn(c1C)C(C)C
Isomeric Smiles
c1(c(n(nc1C)C(C)C)C)C(=O)CC(=O)C(=O)OC
Calculated Properties
JChem
Acid pKa
8.811609
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.6229564
LogD (pH = 7.4)
1.6072302
Log P
1.6237434
Molar Refractivity
80.732
Polarizability
26.29048
Polar Surface Area
78.26
Rotatable Bonds
6
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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