Molecule

ID:43952

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O
Molecular Mass
200.23648
Exact Mass
200.09496301
Charge
0
InChI
InChI=1S/C12H12N2O/c1-9-2-4-11(5-3-9)14-7-6-10(8-13)12(14)15/h2-5,10H,6-7H2,1H3
InChIKey
RCFHBENPHFOKST-UHFFFAOYSA-N
Canonic Smiles
N#CC1CCN(C1=O)c1ccc(cc1)C
Isomeric Smiles
c1cc(ccc1N1C(=O)C(CC1)C#N)C
Calculated Properties
JChem
Acid pKa
8.832023
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.6078745
LogD (pH = 7.4)
1.5924911
Log P
1.6080743
Molar Refractivity
57.2444
Polarizability
21.607668
Polar Surface Area
44.1
Rotatable Bonds
1
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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