Molecule

ID:39685

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁NO₃
Molecular Mass
205.20994
Exact Mass
205.07389322
Charge
0
InChI
InChI=1S/C11H11NO3/c1-3-6-15-10-5-4-9(8-12-13)7-11(10)14-2/h1,4-5,7-8,13H,6H2,2H3/b12-8+
InChIKey
LQQXSNYNYDDMPS-XYOKQWHBSA-N
Canonic Smiles
C#CCOc1ccc(cc1OC)/C=N/O
Isomeric Smiles
C(#C)COc1c(cc(/C=N/O)cc1)OC
Calculated Properties
JChem
Acid pKa
8.071614
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.6065786
LogD (pH = 7.4)
1.5244443
Log P
1.6079684
Molar Refractivity
56.9703
Polarizability
21.208761
Polar Surface Area
51.05
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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