Molecule

ID:42388

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉NO₃
Molecular Mass
191.18336
Exact Mass
191.05824315
Charge
0
InChI
InChI=1S/C10H9NO3/c1-13-9-2-3-10(14-5-4-11)8(6-9)7-12/h2-3,6-7H,5H2,1H3
InChIKey
ALXDZWOFWIALGS-UHFFFAOYSA-N
Canonic Smiles
N#CCOc1ccc(cc1C=O)OC
Isomeric Smiles
c1(c(ccc(c1)OC)OCC#N)C=O
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.9063378
LogD (pH = 7.4)
0.9063378
Log P
0.9063378
Molar Refractivity
50.6323
Polarizability
18.974966
Polar Surface Area
59.32
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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