Molecule

ID:121991

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁NO₄
Molecular Mass
209.19864
Exact Mass
209.06880784
Charge
0
InChI
InChI=1S/C10H11NO4/c12-9(3-4-10(13)14)11-6-5-8-2-1-7-15-8/h1-4,7H,5-6H2,(H,11,12)(H,13,14)/b4-3+
InChIKey
QBZIIGFKIWFTSI-ONEGZZNKSA-N
Canonic Smiles
O=C(/C=C/C(=O)O)NCCc1ccco1
Isomeric Smiles
C(=O)(/C=C/C(=O)O)NCCc1occc1
Calculated Properties
JChem
Acid pKa
3.053001
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.2011943
LogD (pH = 7.4)
-3.2485402
Log P
0.22049862
Molar Refractivity
53.1948
Polarizability
19.815153
Polar Surface Area
79.54
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
No Data Available
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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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