Molecule

ID:31291

General Information
Structure
MolImage
Molecular Formula
C₆H₈N₂O₂
Molecular Mass
140.13992
Exact Mass
140.05857751
Charge
0
InChI
InChI=1S/C6H8N2O2/c1-5-2-7-8(3-5)4-6(9)10/h2-3H,4H2,1H3,(H,9,10)
InChIKey
FCUDOROFFCNCNP-UHFFFAOYSA-N
Canonic Smiles
Cc1cn(nc1)CC(=O)O
Isomeric Smiles
n1(ncc(c1)C)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.702013
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.4278094
LogD (pH = 7.4)
-2.9216547
Log P
0.26558104
Molar Refractivity
46.0872
Polarizability
13.168877
Polar Surface Area
55.12
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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