Molecule

ID:12224

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈N₂O₂
Molecular Mass
222.28352
Exact Mass
222.13682783
Charge
0
InChI
InChI=1S/C12H18N2O2/c1-12(2,3)16-11(15)14-10-7-5-4-6-9(10)8-13/h4-7H,8,13H2,1-3H3,(H,14,15)
InChIKey
BFFRNSYPZZUZDR-UHFFFAOYSA-N
Canonic Smiles
NCc1ccccc1NC(=O)OC(C)(C)C
Isomeric Smiles
c1ccc(c(c1)NC(=O)OC(C)(C)C)CN
Calculated Properties
JChem
Acid pKa
12.824364
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.88120186
LogD (pH = 7.4)
0.46633694
Log P
2.0099754
Molar Refractivity
64.8236
Polarizability
24.784431
Polar Surface Area
64.35
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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