Molecule

ID:33414

General Information
Structure
MolImage
Molecular Formula
C₄H₆N₂O
Molecular Mass
98.10324
Exact Mass
98.04801282
Charge
0
InChI
InChI=1S/C4H6N2O/c1-6-4(7)2-3-5/h2H2,1H3,(H,6,7)
InChIKey
LIHUTSFYFGCWQP-UHFFFAOYSA-N
Canonic Smiles
CNC(=O)CC#N
Isomeric Smiles
N#CCC(=O)NC
Calculated Properties
JChem
Acid pKa
8.474167
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.8568906
LogD (pH = 7.4)
-0.8911886
Log P
-0.85643494
Molar Refractivity
24.686
Polarizability
9.20643
Polar Surface Area
52.89
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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