Molecule
ID:11468
General Information
Molecular Formula
C₆H₈N₂O₂
Molecular Mass
140.13992
Exact Mass
140.05857751
Charge
0
InChI
InChI=1S/C6H8N2O2/c1-2-8-4-5(3-7-8)6(9)10/h3-4H,2H2,1H3,(H,9,10)
InChIKey
BXXOXFNLGLMZSO-UHFFFAOYSA-N
Canonic Smiles
CCn1cc(cn1)C(=O)O
Isomeric Smiles
c1(cn(nc1)CC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.42725
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.6518766
LogD (pH = 7.4)
-2.9819722
Log P
0.41549674
Molar Refractivity
46.9662
Polarizability
13.149297
Polar Surface Area
55.12
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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