Molecule

ID:17136

General Information
Structure
Molecular Formula
C₅H₆N₂O₂
Molecular Mass
126.11334
Exact Mass
126.04292744
Charge
0
InChI
InChI=1S/C5H6N2O2/c1-7-3-4(2-6-7)5(8)9/h2-3H,1H3,(H,8,9)
InChIKey
UPPPWUOZCSMDTR-UHFFFAOYSA-N
Canonic Smiles
Cn1ncc(c1)C(=O)O
Isomeric Smiles
c1(cn(nc1)C)C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-3.34
LogD (pH = 5.5)
-2.01
Log P
0.06
Rotatable Bonds
1
H Donor
1
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
3.42
Polar Surface Area
55.12
Polarizability
11.75
Molar Refractivity
42.22
LOG S
0.43
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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