Molecule

ID:20809

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₂O₃
Molecular Mass
250.29362
Exact Mass
250.13174245
Charge
0
InChI
InChI=1S/C13H18N2O3/c1-10-8-12(2-3-13(10)15(16)17)18-9-11-4-6-14-7-5-11/h2-3,8,11,14H,4-7,9H2,1H3
InChIKey
LTJKFOZFTLKEIG-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(cc1C)OCC1CCNCC1
Isomeric Smiles
[N+](=O)(c1c(cc(OCC2CCNCC2)cc1)C)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.8580818
LogD (pH = 7.4)
-0.39731103
Log P
2.3733392
Molar Refractivity
69.8615
Polarizability
26.484383
Polar Surface Area
67.08
Rotatable Bonds
4
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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