Molecule

ID:32457

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆N₂O₄
Molecular Mass
240.25574
Exact Mass
240.111007
Charge
0
InChI
InChI=1S/C11H16N2O4/c1-11(2,3)17-10(15)13-7-5-12-6-8(16-4)9(7)14/h5-6H,1-4H3,(H,12,14)(H,13,15)
InChIKey
KEGLYQVMHVEJFV-UHFFFAOYSA-N
Canonic Smiles
COc1cncc(c1O)NC(=O)OC(C)(C)C
Isomeric Smiles
c1(cncc(c1O)NC(=O)OC(C)(C)C)OC
Calculated Properties
JChem
Acid pKa
9.796631
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.2046605
LogD (pH = 7.4)
1.2035769
Log P
1.205298
Molar Refractivity
62.6374
Polarizability
23.721842
Polar Surface Area
80.68
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
References
Bioactivity
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