Molecule
ID:58519
General Information
Molecular Formula
C₆H₈N₂O₂
Molecular Mass
140.13992
Exact Mass
140.05857751
Charge
0
InChI
InChI=1S/C6H8N2O2/c1-5(6(9)10)8-4-2-3-7-8/h2-5H,1H3,(H,9,10)
InChIKey
BIFKSWDIQROCGX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(n1cccn1)C
Isomeric Smiles
n1(cccn1)C(C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.616696
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.4614676
LogD (pH = 7.4)
-2.900052
Log P
0.2994033
Molar Refractivity
45.5399
Polarizability
13.240941
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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