Molecule

ID:86605

General Information
Structure
MolImage
Molecular Formula
C₅H₅N₃O₂
Molecular Mass
139.1121
Exact Mass
139.03817642
Charge
0
InChI
InChI=1S/C5H5N3O2/c6-4-2-1-3(5(9)10)7-8-4/h1-2H,(H2,6,8)(H,9,10)
InChIKey
OTXZCRCTNZCHKJ-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(nn1)C(=O)O
Isomeric Smiles
n1nc(ccc1N)C(=O)O
Calculated Properties
JChem
Acid pKa
3.7863011
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.2043521
LogD (pH = 7.4)
-3.7161014
Log P
-0.41523176
Molar Refractivity
35.6625
Polarizability
12.152704
Polar Surface Area
89.1
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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