Molecule

ID:25872

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉NO₃
Molecular Mass
227.21546
Exact Mass
227.05824315
Charge
0
InChI
InChI=1S/C13H9NO3/c14-7-10-1-3-11(4-2-10)16-9-13-6-5-12(8-15)17-13/h1-6,8H,9H2
InChIKey
OPICANRJCDTIIB-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(o1)COc1ccc(cc1)C#N
Isomeric Smiles
o1c(ccc1COc1ccc(C#N)cc1)C=O
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.088894
LogD (pH = 7.4)
2.088894
Log P
2.088894
Molar Refractivity
61.7078
Polarizability
23.047224
Polar Surface Area
63.23
Rotatable Bonds
4
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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