Molecule

ID:79679

General Information
Structure
Molecular Formula
C₅H₄N₂O₂
Molecular Mass
124.09746
Exact Mass
124.02727738
Charge
0
InChI
InChI=1S/C5H4N2O2/c8-3-4-1-2-5(9)7-6-4/h1-3H,(H,7,9)
InChIKey
NRSDBRGRLFTCSW-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(nn1)C=O
Isomeric Smiles
n1nc(ccc1O)C=O
Calculated Properties
JChem
Acid pKa
5.759449
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.26696804
LogD (pH = 7.4)
-0.97493684
Log P
0.4537411
Molar Refractivity
32.2576
Polarizability
11.141682
Polar Surface Area
63.08
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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