Molecule

ID:24830

General Information
Structure
MolImage
Molecular Formula
C₆H₈N₂O₂
Molecular Mass
140.13992
Exact Mass
140.05857751
Charge
0
InChI
InChI=1S/C6H8N2O2/c1-5(6(9)10)8-3-2-7-4-8/h2-5H,1H3,(H,9,10)
InChIKey
SFWQHFXRVMKCLS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(n1cncc1)C
Isomeric Smiles
n1(cncc1)C(C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.6208825
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.710526
LogD (pH = 7.4)
-1.4036552
Log P
-0.68748736
Molar Refractivity
34.488
Polarizability
13.246167
Polar Surface Area
55.12
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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