Molecule

ID:100971

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉NO₃
Molecular Mass
191.18336
Exact Mass
191.05824315
Charge
0
InChI
InChI=1S/C10H9NO3/c1-2-14-10(13)8-3-5-9(6-4-8)11-7-12/h3-6H,2H2,1H3
InChIKey
CFEPCPHKICBCJV-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1ccc(cc1)N=C=O
Isomeric Smiles
C(=Nc1ccc(C(=O)OCC)cc1)=O
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.2430863
LogD (pH = 7.4)
2.2430863
Log P
2.2430863
Molar Refractivity
51.9039
Polarizability
18.930197
Polar Surface Area
55.73
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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