Molecule

ID:45947

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO₃
Molecular Mass
221.2524
Exact Mass
221.10519335
Charge
0
InChI
InChI=1S/C12H15NO3/c1-2-15-12(14)10-5-3-4-6-11(10)16-9-7-13-8-9/h3-6,9,13H,2,7-8H2,1H3
InChIKey
HZZDHQROOJYGKH-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1ccccc1OC1CNC1
Isomeric Smiles
c1(c(OC2CNC2)cccc1)C(=O)OCC
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.1073269
LogD (pH = 7.4)
0.5648968
Log P
1.6996982
Molar Refractivity
59.7207
Polarizability
23.593588
Polar Surface Area
47.56
Rotatable Bonds
5
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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