Molecule
ID:36843
General Information
Molecular Formula
C₅H₈N₂O₂
Molecular Mass
128.12922
Exact Mass
128.05857751
Charge
0
InChI
InChI=1S/C5H8N2O2/c6-2-1-5(9)7-3-4-8/h8H,1,3-4H2,(H,7,9)
InChIKey
JBFRGXRQXZOZTA-UHFFFAOYSA-N
Canonic Smiles
OCCNC(=O)CC#N
Isomeric Smiles
N#CCC(=O)NCCO
Calculated Properties
JChem
Acid pKa
9.388476
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.5465868
LogD (pH = 7.4)
-1.5504661
Log P
-1.5465369
Molar Refractivity
30.9783
Polarizability
11.714621
Polar Surface Area
73.12
Rotatable Bonds
3
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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