Molecule

ID:21646

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₂
Molecular Mass
216.23588
Exact Mass
216.08987763
Charge
0
InChI
InChI=1S/C12H12N2O2/c13-14-12(15)8-16-11-7-3-5-9-4-1-2-6-10(9)11/h1-7H,8,13H2,(H,14,15)
InChIKey
PLYHRLDIWQEXBD-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)COc1cccc2c1cccc2
Isomeric Smiles
C(=O)(NN)COc1c2c(ccc1)cccc2
Calculated Properties
JChem
Acid pKa
12.506345
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.1781983
LogD (pH = 7.4)
1.1795954
Log P
1.1796163
Molar Refractivity
61.3623
Polarizability
24.839218
Polar Surface Area
64.35
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
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Molecule Details
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References
Bioactivity
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