Molecule

ID:46091

General Information
Structure
Molecular Formula
C₁₂H₁₅NO₃
Molecular Mass
221.2524
Exact Mass
221.10519335
Charge
0
InChI
InChI=1S/C12H15NO3/c1-15-12(14)11-5-3-2-4-9(11)8-16-10-6-13-7-10/h2-5,10,13H,6-8H2,1H3
InChIKey
MTTUSJYUUJNMRJ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccccc1COC1CNC1
Isomeric Smiles
C(=O)(c1c(COC2CNC2)cccc1)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.5782994
LogD (pH = 7.4)
-0.005324495
Log P
1.3763382
Molar Refractivity
60.076
Polarizability
23.602003
Polar Surface Area
47.56
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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