Molecule

ID:24864

General Information
Structure
MolImage
Molecular Formula
C₅H₆N₂O₂
Molecular Mass
126.11334
Exact Mass
126.04292744
Charge
0
InChI
InChI=1S/C5H6N2O2/c1-7-3-2-4(6-7)5(8)9/h2-3H,1H3,(H,8,9)
InChIKey
YBFIKNNFQIBIQZ-UHFFFAOYSA-N
Canonic Smiles
Cn1ccc(n1)C(=O)O
Isomeric Smiles
c1(nn(cc1)C)C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-3.01
LogD (pH = 5.5)
-1.86
Log P
0.44
Rotatable Bonds
1
H Donor
1
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
3.17
Polar Surface Area
55.12
Polarizability
11.83
Molar Refractivity
41.85
LOG S
0.12
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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