Molecule

ID:35541

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)8-4-3-5-9(6-8)11-7-12/h3-6H,2H2,1H3
InChIKey
UPXGGIRFDZENRD-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cccc(c1)N=C=O
Isomeric Smiles
C(=Nc1cc(C(=O)OCC)ccc1)=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
18.93007
Polar Surface Area
55.73
Rotatable Bonds
4
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
No Data Available
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Molecule Details
References
Bioactivity
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