Molecule

ID:20666

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₂O₃
Molecular Mass
250.29362
Exact Mass
250.13174245
Charge
0
InChI
InChI=1S/C13H18N2O3/c16-15(17)13-5-1-3-11(7-13)9-18-10-12-4-2-6-14-8-12/h1,3,5,7,12,14H,2,4,6,8-10H2
InChIKey
YITQZBWMQTVTSL-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cccc(c1)COCC1CCCNC1
Isomeric Smiles
[N+](=O)(c1cc(COCC2CNCCC2)ccc1)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.2943095
LogD (pH = 7.4)
-0.7793614
Log P
1.9349225
Molar Refractivity
69.8254
Polarizability
26.568258
Polar Surface Area
67.08
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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