Molecule

ID:39949

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₃
Molecular Mass
217.22064
Exact Mass
217.07389322
Charge
0
InChI
InChI=1S/C12H11NO3/c1-8-10(12(14)15-2)11(13-16-8)9-6-4-3-5-7-9/h3-7H,1-2H3
InChIKey
VJCQAWFSNYNJLG-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1c(C)onc1c1ccccc1
Isomeric Smiles
c1(c(noc1C)c1ccccc1)C(=O)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.5739045
LogD (pH = 7.4)
2.5739052
Log P
2.5739052
Molar Refractivity
59.4392
Polarizability
23.454092
Polar Surface Area
52.33
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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