Molecule
ID:82835
General Information
Molecular Formula
C₅H₆N₂O₂
Molecular Mass
126.11334
Exact Mass
126.04292744
Charge
0
InChI
InChI=1S/C5H6N2O2/c1-4(8)7-5(9)2-3-6/h2H2,1H3,(H,7,8,9)
InChIKey
KRLSYGUEXUKMQT-UHFFFAOYSA-N
Canonic Smiles
CC(=O)NC(=O)CC#N
Isomeric Smiles
N(C(=O)CC#N)C(=O)C
Calculated Properties
JChem
Acid pKa
7.9910398
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.0928864
LogD (pH = 7.4)
-1.1893715
Log P
-1.0915027
Molar Refractivity
29.3552
Polarizability
11.183336
Polar Surface Area
69.96
Rotatable Bonds
1
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
No Data Available
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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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