Molecule

ID:27298

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈N₂O₃
Molecular Mass
238.28292
Exact Mass
238.13174245
Charge
0
InChI
InChI=1S/C12H18N2O3/c1-3-16-10-6-5-9(8-12(15)14-13)7-11(10)17-4-2/h5-7H,3-4,8,13H2,1-2H3,(H,14,15)
InChIKey
GIIWXHQWSFDFDM-UHFFFAOYSA-N
Canonic Smiles
CCOc1cc(ccc1OCC)CC(=O)NN
Isomeric Smiles
c1(c(ccc(c1)CC(=O)NN)OCC)OCC
Calculated Properties
JChem
Acid pKa
12.51285
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.90407604
LogD (pH = 7.4)
0.90582377
Log P
0.90584916
Molar Refractivity
66.0955
Polarizability
25.372044
Polar Surface Area
73.58
Rotatable Bonds
6
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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