Molecule

ID:117970

General Information
Structure
MolImage
Molecular Formula
C₄H₅N₃O₂
Molecular Mass
127.1014
Exact Mass
127.03817642
Charge
0
InChI
InChI=1S/C4H5N3O2/c1-7-2-3(4(8)9)5-6-7/h2H,1H3,(H,8,9)
InChIKey
SBUXBHALPHVDFT-UHFFFAOYSA-N
Canonic Smiles
Cn1cc(nn1)C(=O)O
Isomeric Smiles
c1(nnn(c1)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.025077
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.376211
LogD (pH = 7.4)
-3.4079034
Log P
0.06366327
Molar Refractivity
40.2026
Polarizability
10.553051
Polar Surface Area
68.01
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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