Molecule

ID:21662

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈N₂O₂
Molecular Mass
222.28352
Exact Mass
222.13682783
Charge
0
InChI
InChI=1S/C12H18N2O2/c1-3-9(2)10-4-6-11(7-5-10)16-8-12(15)14-13/h4-7,9H,3,8,13H2,1-2H3,(H,14,15)
InChIKey
LHAGSMCHWJZCGT-UHFFFAOYSA-N
Canonic Smiles
CCC(c1ccc(cc1)OCC(=O)NN)C
Isomeric Smiles
C(=O)(NN)COc1ccc(cc1)C(CC)C
Calculated Properties
JChem
Acid pKa
12.339072
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.8782994
LogD (pH = 7.4)
1.8796949
Log P
1.8797174
Molar Refractivity
63.7039
Polarizability
24.607828
Polar Surface Area
64.35
Rotatable Bonds
5
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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