Molecule

ID:42537

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₁NO₂
Molecular Mass
261.27474
Exact Mass
261.0789786
Charge
0
InChI
InChI=1S/C17H11NO2/c18-10-15-16(11-20-17(15)19)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9H,11H2
InChIKey
TTZMUQGRABVCDG-UHFFFAOYSA-N
Canonic Smiles
N#CC1=C(COC1=O)c1ccc(cc1)c1ccccc1
Isomeric Smiles
C1(=C(COC1=O)c1ccc(cc1)c1ccccc1)C#N
Calculated Properties
JChem
Acid pKa
14.000951
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.511598
LogD (pH = 7.4)
3.511598
Log P
3.511598
Molar Refractivity
75.8142
Polarizability
30.217083
Polar Surface Area
50.09
Rotatable Bonds
2
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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