Molecule

ID:134757

General Information
Structure
MolImage
Molecular Formula
C₄H₅N₃O
Molecular Mass
113.0888178
Exact Mass
113.03733158
Charge
0
InChI
InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)/i6+1,7+1
InChIKey
OPTASPLRGRRNAP-AKZCFXPHSA-N
Canonic Smiles
Nc1cc[15nH]c(=O)[15n]1
Isomeric Smiles
c1c[15nH]c(=O)[15n]c1N
Calculated Properties
JChem
Acid pKa
9.98449
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.2378829
LogD (pH = 7.4)
-1.2385703
Log P
-1.2375661
Molar Refractivity
27.9485
Polarizability
10.264828
Polar Surface Area
67.48
Rotatable Bonds
0
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
No Data Available
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Molecule Details
References
Bioactivity
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