Molecule
ID:68128
General Information
Molecular Formula
C₄H₆N₂O
Molecular Mass
98.10324
Exact Mass
98.04801282
Charge
0
InChI
InChI=1S/C4H6N2O/c7-3-4-1-5-6-2-4/h1-2,7H,3H2,(H,5,6)
InChIKey
JRMKJOOJKCAEJK-UHFFFAOYSA-N
Canonic Smiles
OCc1c[nH]nc1
Isomeric Smiles
C(O)c1cn[nH]c1
Calculated Properties
JChem
Acid pKa
13.97817
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-0.49001154
LogD (pH = 7.4)
-0.48992133
Log P
-0.48991996
Molar Refractivity
26.5613
Polarizability
9.619794
Polar Surface Area
48.91
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
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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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