Molecule

ID:60707

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇N₃O₂
Molecular Mass
235.28228
Exact Mass
235.1320768
Charge
0
InChI
InChI=1S/C12H17N3O2/c13-11-4-2-1-3-10(11)12(16)14-9-15-5-7-17-8-6-15/h1-4H,5-9,13H2,(H,14,16)
InChIKey
LNQKXRIOKVMAIL-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1N)NCN1CCOCC1
Isomeric Smiles
c1(C(=O)NCN2CCOCC2)c(N)cccc1
Calculated Properties
JChem
Acid pKa
15.223278
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.7413889
LogD (pH = 7.4)
0.7783888
Log P
0.77888125
Molar Refractivity
66.6366
Polarizability
25.007772
Polar Surface Area
67.59
Rotatable Bonds
3
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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