Molecule

ID:61268

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₃
Molecular Mass
217.22064
Exact Mass
217.07389322
Charge
0
InChI
InChI=1S/C12H11NO3/c1-2-16-10-6-4-3-5-9(10)13-11(14)7-8-12(13)15/h3-8H,2H2,1H3
InChIKey
RRXDDBJMCPRNNO-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccccc1N1C(=O)C=CC1=O
Isomeric Smiles
N1(C(=O)C=CC1=O)c1c(OCC)cccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.4448676
LogD (pH = 7.4)
1.4448683
Log P
1.4448683
Molar Refractivity
59.2375
Polarizability
22.360853
Polar Surface Area
46.61
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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