Molecule
ID:78641
General Information
Molecular Formula
C₁₈H₁₆N₂O₂
Molecular Mass
292.33184
Exact Mass
292.12117776
Charge
0
InChI
InChI=1S/C18H16N2O2/c1-12-15(11-19)10-17(13(2)20-12)18(21)9-6-14-4-7-16(22-3)8-5-14/h4-10H,1-3H3
InChIKey
PVENJAGSBFRUEM-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)/C=C/C(=O)c1cc(C#N)c(nc1C)C
Isomeric Smiles
n1c(c(cc(c1C)C#N)C(=O)/C=C/c1ccc(cc1)OC)C
Calculated Properties
JChem
Acid pKa
16.712433
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.6337135
LogD (pH = 7.4)
2.6338167
Log P
2.6338181
Molar Refractivity
86.0879
Polarizability
32.313362
Polar Surface Area
62.98
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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