Molecule

ID:60764

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₂
Molecular Mass
219.27958
Exact Mass
219.12592879
Charge
0
InChI
InChI=1S/C13H17NO2/c1-13(2)7-10(6-11(15)8-13)14-9-12-4-3-5-16-12/h3-6,14H,7-9H2,1-2H3
InChIKey
JMZSNZNPGBOPEZ-UHFFFAOYSA-N
Canonic Smiles
O=C1C=C(NCc2ccco2)CC(C1)(C)C
Isomeric Smiles
C1=C(NCc2occc2)CC(CC1=O)(C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.822324
LogD (pH = 7.4)
1.8263967
Log P
1.8264488
Molar Refractivity
63.8463
Polarizability
24.0006
Polar Surface Area
42.24
Rotatable Bonds
3
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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