Molecule

ID:81022

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁NO₄
Molecular Mass
209.19864
Exact Mass
209.06880784
Charge
0
InChI
InChI=1S/C10H11NO4/c1-2-14-10(13)8-6-7(4-3-5-12)15-9(8)11/h3-6H,2,11H2,1H3
InChIKey
NTINSOYJHXWVIL-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cc(oc1N)/C=C/C=O
Isomeric Smiles
o1c(c(cc1/C=C/C=O)C(=O)OCC)N
Calculated Properties
JChem
Acid pKa
15.550985
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3083667
LogD (pH = 7.4)
1.3083667
Log P
1.3083667
Molar Refractivity
55.253
Polarizability
20.109262
Polar Surface Area
82.53
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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