Molecule

ID:53502

General Information
Structure
MolImage
Molecular Formula
C₅H₆N₂O₂
Molecular Mass
126.11334
Exact Mass
126.04292744
Charge
0
InChI
InChI=1S/C5H6N2O2/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)
InChIKey
SHVCSCWHWMSGTE-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(=O)[nH]c(=O)[nH]1
Isomeric Smiles
[nH]1c(=O)[nH]c(cc1=O)C
Calculated Properties
JChem
LogD (pH = 7.4)
-0.66
LogD (pH = 5.5)
-0.65
Log P
-0.65
Rotatable Bonds
0
H Donor
2
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
9.08
Polar Surface Area
58.20
Polarizability
11.47
Molar Refractivity
31.79
LOG S
-1.07
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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