Molecule

ID:52861

General Information
Structure
MolImage
Molecular Formula
C₄H₄N₂O₂
Molecular Mass
112.08676
Exact Mass
112.02727738
Charge
0
InChI
InChI=1S/C4H4N2O2/c7-4(8)3-1-5-2-6-3/h1-2H,(H,5,6)(H,7,8)
InChIKey
NKWCGTOZTHZDHB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c[nH]cn1
Isomeric Smiles
c1nc(c[nH]1)C(=O)O
Calculated Properties
JChem
Acid pKa
1.2403853
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.4695647
LogD (pH = 7.4)
-2.6302145
Log P
-1.3808786
Molar Refractivity
25.897
Polarizability
9.606815
Polar Surface Area
65.98
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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