Molecule

ID:10447

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)14-10-6-4-9(8-13)5-7-10/h4-7H,8,13H2,1-3H3,(H,14,15)
InChIKey
URXUHALBOWYXJZ-UHFFFAOYSA-N
Canonic Smiles
NCc1ccc(cc1)NC(=O)OC(C)(C)C
Isomeric Smiles
c1c(ccc(c1)NC(=O)OC(C)(C)C)CN
Calculated Properties
JChem
Acid pKa
13.01748
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.9739772
LogD (pH = 7.4)
-0.0044962973
Log P
2.0099754
Molar Refractivity
64.8236
Polarizability
24.784119
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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