Molecule

ID:61658

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)14-8-5-10(4-7-13)6-9-14/h4H,5-6,8-9H2,1-3H3
InChIKey
BXCZVPSAYHBSQZ-UHFFFAOYSA-N
Canonic Smiles
N#CC=C1CCN(CC1)C(=O)OC(C)(C)C
Isomeric Smiles
C(=O)(N1CCC(=CC#N)CC1)OC(C)(C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.530808
LogD (pH = 7.4)
1.530808
Log P
1.530808
Molar Refractivity
62.4515
Polarizability
23.617264
Polar Surface Area
53.33
Rotatable Bonds
2
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
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References
Bioactivity
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