Molecule

ID:40826

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₂
Molecular Mass
216.23588
Exact Mass
216.08987763
Charge
0
InChI
InChI=1S/C12H12N2O2/c1-9-11(8-15)12(14(2)13-9)16-10-6-4-3-5-7-10/h3-8H,1-2H3
InChIKey
WCLPDOWYSKMISR-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c(C)nn(c1Oc1ccccc1)C
Isomeric Smiles
c1(c(c(nn1C)C)C=O)Oc1ccccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.8343647
LogD (pH = 7.4)
1.8345542
Log P
1.8345566
Molar Refractivity
71.631
Polarizability
22.892849
Polar Surface Area
44.12
Rotatable Bonds
3
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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