Molecule

ID:122177

General Information
Structure
MolImage
Molecular Formula
C₄H₅N₃O₂
Molecular Mass
127.1014
Exact Mass
127.03817642
Charge
0
InChI
InChI=1S/C4H5N3O2/c1-2-3(4(8)9)6-7-5-2/h1H3,(H,8,9)(H,5,6,7)
InChIKey
VCFOEWURSYAGKP-UHFFFAOYSA-N
Canonic Smiles
Cc1n[nH]nc1C(=O)O
Isomeric Smiles
c1(n[nH]nc1C)C(=O)O
Calculated Properties
JChem
Acid pKa
2.8069463
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.959518
LogD (pH = 7.4)
-3.817135
Log P
-0.3234669
Molar Refractivity
30.1497
Polarizability
10.545086
Polar Surface Area
78.87
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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