Molecule

ID:67210

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆N₂O₃
Molecular Mass
224.25634
Exact Mass
224.11609238
Charge
0
InChI
InChI=1S/C11H16N2O3/c1-11(2,3)16-10(15)13-5-4-9(14)8(6-12)7-13/h8H,4-5,7H2,1-3H3
InChIKey
VPFTZTMJPFIRAN-UHFFFAOYSA-N
Canonic Smiles
N#CC1CN(CCC1=O)C(=O)OC(C)(C)C
Isomeric Smiles
N1(CC(C(=O)CC1)C#N)C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
10.816194
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.86590356
LogD (pH = 7.4)
0.8657411
Log P
0.86590564
Molar Refractivity
57.4349
Polarizability
22.150177
Polar Surface Area
70.4
Rotatable Bonds
2
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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