Molecule
ID:118768
General Information
Molecular Formula
C₆H₈N₂O
Molecular Mass
124.14052
Exact Mass
124.06366289
Charge
0
InChI
InChI=1S/C6H8N2O/c7-6-4-2-1-3-5(4)8-9-6/h1-3,7H2
InChIKey
WGCKCMXHIWUORN-UHFFFAOYSA-N
Canonic Smiles
Nc1onc2c1CCC2
Isomeric Smiles
c12c(onc1CCC2)N
Calculated Properties
JChem
Acid pKa
17.087326
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.4789641
LogD (pH = 7.4)
0.47974777
Log P
0.4797578
Molar Refractivity
33.9111
Polarizability
12.12404
Polar Surface Area
52.05
Rotatable Bonds
0
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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