Molecule

ID:16213

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₂O
Molecular Mass
218.29482
Exact Mass
218.14191321
Charge
0
InChI
InChI=1S/C13H18N2O/c1-13(2,3)12(16)15-9-5-7-10-6-4-8-14-11(10)15/h4,6,8H,5,7,9H2,1-3H3
InChIKey
SKGNVOLABANBPL-UHFFFAOYSA-N
Canonic Smiles
O=C(C(C)(C)C)N1CCCc2c1nccc2
Isomeric Smiles
C(=O)(C(C)(C)C)N1CCCc2cccnc12
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.735462
LogD (pH = 7.4)
2.7357967
Log P
2.735801
Molar Refractivity
63.8065
Polarizability
24.628347
Polar Surface Area
33.2
Rotatable Bonds
1
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
No Data Available
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Molecule Details
References
Bioactivity
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