Molecule

ID:116153

General Information
Structure
Molecular Formula
C₈H₈N₂O₄
Molecular Mass
196.16012
Exact Mass
196.04840675
Charge
0
InChI
InChI=1S/C8H8N2O4/c11-6(4-1-2-4)10-8-9-5(3-14-8)7(12)13/h3-4H,1-2H2,(H,12,13)(H,9,10,11)
InChIKey
WMLYCNABUIOMQK-UHFFFAOYSA-N
Canonic Smiles
O=C(C1CC1)Nc1occ(n1)C(=O)O
Isomeric Smiles
c1(nc(NC(=O)C2CC2)oc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.913295
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.93257016
LogD (pH = 7.4)
-2.5474963
Log P
0.660327
Molar Refractivity
45.3871
Polarizability
16.7309
Polar Surface Area
92.43
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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