Molecule

ID:71634

General Information
Structure
MolImage
Molecular Formula
C₃H₃N₃O₂
Molecular Mass
113.07482
Exact Mass
113.02252635
Charge
0
InChI
InChI=1S/C3H3N3O2/c4-1-2(6-8)3(5)7/h8H,(H2,5,7)/b6-2-
InChIKey
CAFXGFHPOQBGJP-KXFIGUGUSA-N
Canonic Smiles
NC(=O)/C(=N\O)/C#N
Isomeric Smiles
C(=N\O)(\C(=O)N)/C#N
Calculated Properties
JChem
Acid pKa
3.258419
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.5541203
LogD (pH = 7.4)
-2.9145725
Log P
-0.5473792
Molar Refractivity
24.4078
Polarizability
8.9470415
Polar Surface Area
99.47
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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