Molecule

ID:54133

General Information
Structure
MolImage
Molecular Formula
C₈H₉NO₄
Molecular Mass
183.16136
Exact Mass
183.05315777
Charge
0
InChI
InChI=1S/C8H9NO4/c1-3-12-8(11)7-5(2)9-13-6(7)4-10/h4H,3H2,1-2H3
InChIKey
NHHOKZUJGAXILD-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(C=O)onc1C
Isomeric Smiles
Cc1c(C(=O)OCC)c(on1)C=O
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.46194965
LogD (pH = 7.4)
0.46194977
Log P
0.46194977
Molar Refractivity
45.3269
Polarizability
16.408398
Polar Surface Area
69.4
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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