Molecule

ID:31955

General Information
Structure
MolImage
Molecular Formula
C₆H₈N₂O₂
Molecular Mass
140.13992
Exact Mass
140.05857751
Charge
0
InChI
InChI=1S/C6H8N2O2/c1-2-5-4(6(9)10)3-7-8-5/h3H,2H2,1H3,(H,7,8)(H,9,10)
InChIKey
XUSKPMMPOGGMKA-UHFFFAOYSA-N
Canonic Smiles
CCc1[nH]ncc1C(=O)O
Isomeric Smiles
c1(c([nH]nc1)CC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.284628
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.5051086
LogD (pH = 7.4)
-2.6773612
Log P
0.4681248
Molar Refractivity
36.22
Polarizability
13.149831
Polar Surface Area
65.98
Rotatable Bonds
2
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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