Molecule

ID:34333

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉NO₄
Molecular Mass
231.20416
Exact Mass
231.05315777
Charge
0
InChI
InChI=1S/C12H9NO4/c14-10-7-3-1-2-4-8(7)11(15)13(10)9-5-6-17-12(9)16/h1-4,9H,5-6H2
InChIKey
HPJABVAESJDAES-UHFFFAOYSA-N
Canonic Smiles
O=C1N(C2CCOC2=O)C(=O)c2c1cccc2
Isomeric Smiles
C1OC(=O)C(C1)N1C(=O)c2c(C1=O)cccc2
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.64136755
LogD (pH = 7.4)
0.64136755
Log P
0.64136755
Molar Refractivity
57.7069
Polarizability
21.633604
Polar Surface Area
63.68
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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