Molecule

ID:11244

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₂O₄
Molecular Mass
196.16012
Exact Mass
196.04840675
Charge
0
InChI
InChI=1S/C8H8N2O4/c11-6-1-5(2-9-3-6)8(14)10-4-7(12)13/h1-3,11H,4H2,(H,10,14)(H,12,13)
InChIKey
CVOJDRRKJPJPOM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CNC(=O)c1cncc(c1)O
Isomeric Smiles
c1(C(=O)NCC(=O)O)cc(cnc1)O
Calculated Properties
JChem
Acid pKa
2.2600644
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-3.2712333
LogD (pH = 7.4)
-4.531986
Log P
-2.0374517
Molar Refractivity
45.9417
Polarizability
17.25142
Polar Surface Area
99.52
Rotatable Bonds
3
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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