Molecule

ID:112896

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₂
Molecular Mass
219.27958
Exact Mass
219.12592879
Charge
0
InChI
InChI=1S/C13H17NO2/c1-11(13(15)9-10-14(2)3)16-12-7-5-4-6-8-12/h4-11H,1-3H3
InChIKey
LBVHCCRCTWKYHH-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)C=CN(C)C)Oc1ccccc1
Isomeric Smiles
C(=CN(C)C)C(=O)C(Oc1ccccc1)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.6109535
LogD (pH = 7.4)
2.4974048
Log P
2.5362756
Molar Refractivity
65.003
Polarizability
24.86261
Polar Surface Area
29.54
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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