Molecule

ID:22399

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₄N₂O₂
Molecular Mass
290.31596
Exact Mass
290.1055277
Charge
0
InChI
InChI=1S/C18H14N2O2/c19-9-8-18(21)16-11-20-17-7-6-14(10-15(16)17)22-12-13-4-2-1-3-5-13/h1-7,10-11,20H,8,12H2
InChIKey
ZRJOVAIMCRQQNJ-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)c1c[nH]c2c1cc(OCc1ccccc1)cc2
Isomeric Smiles
c1(ccc2c(c1)c(c[nH]2)C(=O)CC#N)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
12.757352
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.1466346
LogD (pH = 7.4)
3.1466327
Log P
3.1466346
Molar Refractivity
83.9465
Polarizability
33.08143
Polar Surface Area
65.88
Rotatable Bonds
5
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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