Molecule

ID:1894

General Information
Structure
MolImage
Molecular Formula
C₅H₄N₄O₂
Molecular Mass
152.11086
Exact Mass
152.03342539
Charge
0
InChI
InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)
InChIKey
LRFVTYWOQMYALW-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH]c(=O)c2c([nH]1)nc[nH]2
Isomeric Smiles
c12c([nH]c(=O)[nH]c1=O)nc[nH]2
Calculated Properties
JChem
LogD (pH = 7.4)
-1.13
LogD (pH = 5.5)
-0.26
Log P
-0.21
Rotatable Bonds
0
H Donor
3
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
6.35
Polar Surface Area
86.88
Polarizability
12.70
Molar Refractivity
36.92
LOG S
-2.00
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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