Molecule

ID:37046

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₄N₂O
Molecular Mass
262.30586
Exact Mass
262.11061308
Charge
0
InChI
InChI=1S/C17H14N2O/c1-2-12-19-15-11-7-6-10-14(15)16(17(19)20)18-13-8-4-3-5-9-13/h1,3-11,16,18H,12H2
InChIKey
SHGGSJLRVGBCRV-UHFFFAOYSA-N
Canonic Smiles
C#CCN1c2ccccc2C(C1=O)Nc1ccccc1
Isomeric Smiles
c1ccc2c(c1)C(C(=O)N2CC#C)Nc1ccccc1
Calculated Properties
JChem
Acid pKa
13.480177
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.4136252
LogD (pH = 7.4)
2.4136412
Log P
2.413642
Molar Refractivity
79.6097
Polarizability
29.643225
Polar Surface Area
32.34
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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