Molecule

ID:58728

General Information
Structure
MolImage
Molecular Formula
C₆H₈N₂O₂
Molecular Mass
140.13992
Exact Mass
140.05857751
Charge
0
InChI
InChI=1S/C6H8N2O2/c1-3-4(2)7-8-5(3)6(9)10/h1-2H3,(H,7,8)(H,9,10)
InChIKey
URZZLPLGTZFNST-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1[nH]nc(c1C)C
Isomeric Smiles
[nH]1c(c(c(n1)C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.393673
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.6369812
LogD (pH = 7.4)
-2.9154704
Log P
0.29526877
Molar Refractivity
36.5118
Polarizability
13.080768
Polar Surface Area
65.98
Rotatable Bonds
1
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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