Molecule

ID:80461

General Information
Structure
Molecular Formula
C₆H₈N₂O₂
Molecular Mass
140.13992
Exact Mass
140.05857751
Charge
0
InChI
InChI=1S/C6H8N2O2/c1-3-5(6(7)9)4(2)10-8-3/h1-2H3,(H2,7,9)
InChIKey
GHJOYRMAYLLOIO-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1c(C)noc1C
Isomeric Smiles
n1c(c(c(o1)C)C(=O)N)C
Calculated Properties
JChem
Acid pKa
12.883028
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.4806465
LogD (pH = 7.4)
-0.48063585
Log P
-0.48063698
Molar Refractivity
36.3196
Polarizability
12.783941
Polar Surface Area
69.12
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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