Molecule

ID:42689

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₂O₃
Molecular Mass
236.26704
Exact Mass
236.11609238
Charge
0
InChI
InChI=1S/C12H16N2O3/c1-16-12(15)10-8-9(13)2-3-11(10)14-4-6-17-7-5-14/h2-3,8H,4-7,13H2,1H3
InChIKey
UDCGGVAQNYMTAZ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(N)ccc1N1CCOCC1
Isomeric Smiles
c1(c(N2CCOCC2)ccc(c1)N)C(=O)OC
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.0025856
LogD (pH = 7.4)
1.0368848
Log P
1.0373403
Molar Refractivity
66.2868
Polarizability
24.381733
Polar Surface Area
64.79
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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