Molecule

ID:116674

General Information
Structure
MolImage
Molecular Formula
C₄H₃N₅O
Molecular Mass
137.09952
Exact Mass
137.03375974
Charge
0
InChI
InChI=1S/C4H3N5O/c10-4-2-3(5-1-6-4)8-9-7-2/h1H,(H2,5,6,7,8,9,10)
InChIKey
OEEYCNOOAHGFHL-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH]cnc2c1nn[nH]2
Isomeric Smiles
c12c(nc[nH]c2=O)[nH]nn1
Calculated Properties
JChem
LogD (pH = 7.4)
-1.64
LogD (pH = 5.5)
-0.91
Log P
-0.88
Rotatable Bonds
0
H Donor
2
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
6.65
Polar Surface Area
83.03
Polarizability
11.04
Molar Refractivity
33.83
LOG S
-1.07
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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