Molecule

ID:23729

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)13-8-5-4-6-12-9(8)7-14/h4-6,14H,7H2,1-3H3,(H,13,15)
InChIKey
QAVAWYIIXQYNEK-UHFFFAOYSA-N
Canonic Smiles
OCc1ncccc1NC(=O)OC(C)(C)C
Isomeric Smiles
c1cnc(c(c1)NC(=O)OC(C)(C)C)CO
Calculated Properties
JChem
Acid pKa
12.121241
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.9701783
LogD (pH = 7.4)
0.9805152
Log P
0.9806567
Molar Refractivity
60.487
Polarizability
23.01262
Polar Surface Area
71.45
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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