Molecule

ID:30943

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O₄
Molecular Mass
208.17082
Exact Mass
208.04840675
Charge
0
InChI
InChI=1S/C9H8N2O4/c12-5-3-6-8(13)10-1-2-11(6)7(4-5)9(14)15/h3-4H,1-2H2,(H,10,13)(H,14,15)
InChIKey
CUUJKDQRVIPZGO-UHFFFAOYSA-N
Canonic Smiles
O=c1cc(C(=O)O)n2c(c1)C(=O)NCC2
Isomeric Smiles
n12c(cc(=O)cc1C(=O)O)C(=O)NCC2
Calculated Properties
JChem
Acid pKa
3.0413525
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-3.269692
LogD (pH = 7.4)
-4.3125215
Log P
-0.8427389
Molar Refractivity
52.2716
Polarizability
18.474354
Polar Surface Area
86.71
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
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Molecule Details
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References
Bioactivity
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