Molecule

ID:78037

General Information
Structure
Molecular Formula
C₄H₆N₂O₂
Molecular Mass
114.10264
Exact Mass
114.04292744
Charge
0
InChI
InChI=1S/C4H6N2O2/c5-1-3(2-6)4(7)8/h3H,1,5H2,(H,7,8)
InChIKey
XYOVPXAWSITHJE-UHFFFAOYSA-N
Canonic Smiles
NCC(C(=O)O)C#N
Isomeric Smiles
NCC(C#N)C(=O)O
Calculated Properties
JChem
Acid pKa
2.6483011
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-3.3814876
LogD (pH = 7.4)
-3.476549
Log P
-3.3816352
Molar Refractivity
25.9738
Polarizability
10.094202
Polar Surface Area
87.11
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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