Molecule

ID:37539

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O
Molecular Mass
214.26306
Exact Mass
214.11061308
Charge
0
InChI
InChI=1S/C13H14N2O/c1-9-5-4-6-12(7-9)15-11(3)13(8-16)10(2)14-15/h4-8H,1-3H3
InChIKey
GTZJSXHDYKPNCI-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c(C)nn(c1C)c1cccc(c1)C
Isomeric Smiles
n1(nc(c(c1C)C=O)C)c1cc(ccc1)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.6156285
LogD (pH = 7.4)
2.6159158
Log P
2.6159196
Molar Refractivity
65.7861
Polarizability
24.602547
Polar Surface Area
34.89
Rotatable Bonds
2
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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