Molecule

ID:43221

General Information
Structure
MolImage
Molecular Formula
C₅H₈N₂O
Molecular Mass
112.12982
Exact Mass
112.06366289
Charge
0
InChI
InChI=1S/C5H8N2O/c1-4-6-2-5(3-8)7-4/h2,8H,3H2,1H3,(H,6,7)
InChIKey
MQRMTENGXFRETM-UHFFFAOYSA-N
Canonic Smiles
Cc1nc(c[nH]1)CO
Isomeric Smiles
n1c(c[nH]c1C)CO
Calculated Properties
JChem
Acid pKa
12.861689
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.8274153
LogD (pH = 7.4)
-1.010161
Log P
-0.86950815
Molar Refractivity
30.1469
Polarizability
11.381704
Polar Surface Area
48.91
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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