Molecule

ID:25828

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₃NO₃
Molecular Mass
267.27932
Exact Mass
267.08954328
Charge
0
InChI
InChI=1S/C16H13NO3/c1-19-16-7-4-13(10-18)8-14(16)11-20-15-5-2-12(9-17)3-6-15/h2-8,10H,11H2,1H3
InChIKey
CPIXHAGRFHZALO-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1COc1ccc(cc1)C#N)C=O
Isomeric Smiles
c1(c(ccc(c1)C=O)OC)COc1ccc(C#N)cc1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.950975
LogD (pH = 7.4)
2.950975
Log P
2.950975
Molar Refractivity
75.9026
Polarizability
28.67349
Polar Surface Area
59.32
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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