Molecule

ID:126843

General Information
Structure
MolImage
Molecular Formula
C₄H₅N₃O
Molecular Mass
111.102
Exact Mass
111.0432618
Charge
0
InChI
InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)
InChIKey
OPTASPLRGRRNAP-UHFFFAOYSA-N
Canonic Smiles
Nc1ccnc(=O)[nH]1
Isomeric Smiles
c1cnc(=O)[nH]c1N
Calculated Properties
JChem
Acid pKa
9.827182
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.1561831
LogD (pH = 7.4)
-1.1491709
Log P
-1.1476058
Molar Refractivity
38.0148
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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