Molecule

ID:65712

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)13-8-6-5-7-12-9(8)15-4/h5-7H,1-4H3,(H,13,14)
InChIKey
SJYKVVNRRFYDSS-UHFFFAOYSA-N
Canonic Smiles
COc1ncccc1NC(=O)OC(C)(C)C
Isomeric Smiles
c1cnc(c(c1)NC(=O)OC(C)(C)C)OC
Calculated Properties
JChem
Acid pKa
11.761002
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.1030726
LogD (pH = 7.4)
2.1032996
Log P
2.1033208
Molar Refractivity
60.97
Polarizability
23.077057
Polar Surface Area
60.45
Rotatable Bonds
4
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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