Molecule

ID:16269

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₂O
Molecular Mass
218.29482
Exact Mass
218.14191321
Charge
0
InChI
InChI=1S/C13H18N2O/c1-5-7-10-8-6-9-14-11(10)15-12(16)13(2,3)4/h5-6,8-9H,1,7H2,2-4H3,(H,14,15,16)
InChIKey
UCOZVKNANWZAOQ-UHFFFAOYSA-N
Canonic Smiles
C=CCc1cccnc1NC(=O)C(C)(C)C
Isomeric Smiles
c1cnc(c(c1)CC=C)NC(=O)C(C)(C)C
Calculated Properties
JChem
Acid pKa
11.892156
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.476329
LogD (pH = 7.4)
3.4857135
Log P
3.4858484
Molar Refractivity
67.0673
Polarizability
25.120659
Polar Surface Area
41.99
Rotatable Bonds
4
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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