Molecule

ID:21447

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(14)13-8-5-6-12-9(7-8)15-4/h5-7H,1-4H3,(H,12,13,14)
InChIKey
WEUYGTAUMMZAFC-UHFFFAOYSA-N
Canonic Smiles
COc1nccc(c1)NC(=O)OC(C)(C)C
Isomeric Smiles
c1cnc(cc1NC(=O)OC(C)(C)C)OC
Calculated Properties
JChem
Acid pKa
12.580358
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.1025155
LogD (pH = 7.4)
2.103308
Log P
2.1033208
Molar Refractivity
60.97
Polarizability
23.074505
Polar Surface Area
60.45
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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