Molecule
ID:57877
General Information
Molecular Formula
C₅H₇N₃O₂
Molecular Mass
141.12798
Exact Mass
141.05382648
Charge
0
InChI
InChI=1S/C5H7N3O2/c1-3(9)8-4(2-6)5(7)10/h4H,1H3,(H2,7,10)(H,8,9)
InChIKey
AYEWMEZOBFGNOD-UHFFFAOYSA-N
Canonic Smiles
N#CC(C(=O)N)NC(=O)C
Isomeric Smiles
C(NC(=O)C)(C#N)C(=O)N
Calculated Properties
JChem
Acid pKa
7.166118
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.0914445
LogD (pH = 7.4)
-2.4363754
Log P
-2.0833046
Molar Refractivity
32.2288
Polarizability
12.354266
Polar Surface Area
95.98
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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