Molecule

ID:118693

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄N₂O₄
Molecular Mass
238.23986
Exact Mass
238.09535694
Charge
0
InChI
InChI=1S/C11H14N2O4/c1-6-10(7(2)13(3)12-6)8(14)5-9(15)11(16)17-4/h5H2,1-4H3
InChIKey
NBKLILLUXKWQFW-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C(=O)CC(=O)c1c(C)nn(c1C)C
Isomeric Smiles
c1(c(nn(c1C)C)C)C(=O)CC(=O)C(=O)OC
Calculated Properties
JChem
Acid pKa
8.818927
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.84949577
LogD (pH = 7.4)
0.8341167
Log P
0.8503604
Molar Refractivity
71.5646
Polarizability
22.642159
Polar Surface Area
78.26
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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