Molecule

ID:50218

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O
Molecular Mass
200.23648
Exact Mass
200.09496301
Charge
0
InChI
InChI=1S/C12H12N2O/c1-2-10-5-3-6-11(9-15)12(10)14-8-4-7-13-14/h3-9H,2H2,1H3
InChIKey
WAORENYYQFYIRS-UHFFFAOYSA-N
Canonic Smiles
CCc1cccc(c1n1cccn1)C=O
Isomeric Smiles
n1(nccc1)c1c(C=O)cccc1CC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.7295008
LogD (pH = 7.4)
2.729556
Log P
2.7295568
Molar Refractivity
60.6459
Polarizability
22.917767
Polar Surface Area
34.89
Rotatable Bonds
3
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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