Molecule

ID:12535

General Information
Structure
MolImage
Molecular Formula
C₅H₅N₃O₂
Molecular Mass
139.1121
Exact Mass
139.03817642
Charge
0
InChI
InChI=1S/C5H5N3O2/c6-4-3(5(9)10)1-7-2-8-4/h1-2H,(H,9,10)(H2,6,7,8)
InChIKey
ZUBDZQFROMAIPT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cncnc1N
Isomeric Smiles
n1cnc(c(c1)C(=O)O)N
Calculated Properties
JChem
Acid pKa
2.5932798
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.2528883
LogD (pH = 7.4)
-2.688932
Log P
-1.0395598
Molar Refractivity
34.9924
Polarizability
12.140804
Polar Surface Area
89.1
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
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Molecule Details
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References
Bioactivity
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