Molecule

ID:42710

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉NO₂
Molecular Mass
211.21606
Exact Mass
211.06332853
Charge
0
InChI
InChI=1S/C13H9NO2/c15-8-10-1-4-12(5-2-10)13-6-3-11(9-16)7-14-13/h1-9H
InChIKey
ZVFZQBYTHFYAJE-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(cc1)c1ccc(cn1)C=O
Isomeric Smiles
n1c(c2ccc(C=O)cc2)ccc(c1)C=O
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.2118058
LogD (pH = 7.4)
2.2136304
Log P
2.2136538
Molar Refractivity
61.8333
Polarizability
24.188835
Polar Surface Area
47.03
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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