Molecule
ID:90955
General Information
Molecular Formula
C₈H₈N₂O₄
Molecular Mass
196.16012
Exact Mass
196.04840675
Charge
0
InChI
InChI=1S/C8H8N2O4/c11-7-3-5(8(12)13)4-10(7)6-1-2-14-9-6/h1-2,5H,3-4H2,(H,12,13)
InChIKey
HHOOJYZDFJWSTI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CN(C(=O)C1)c1ccon1
Isomeric Smiles
n1c(N2C(=O)CC(C2)C(=O)O)cco1
Calculated Properties
JChem
Acid pKa
3.6478643
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.2094855
LogD (pH = 7.4)
-3.6860526
Log P
-0.36031988
Molar Refractivity
44.7736
Polarizability
16.744804
Polar Surface Area
83.64
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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