Molecule
ID:79081
General Information
Molecular Formula
C₆H₈N₂O
Molecular Mass
124.14052
Exact Mass
124.06366289
Charge
0
InChI
InChI=1S/C6H8N2O/c1-5(8-9)6-2-3-7-4-6/h2-4,7,9H,1H3
InChIKey
PWYUEUHYVARBCL-UHFFFAOYSA-N
Canonic Smiles
O/N=C(/c1c[nH]cc1)\C
Isomeric Smiles
[nH]1cc(/C(=N/O)/C)cc1
Calculated Properties
JChem
Acid pKa
11.38522
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.61965114
LogD (pH = 7.4)
0.62020457
Log P
0.62025726
Molar Refractivity
35.0413
Polarizability
13.129357
Polar Surface Area
48.38
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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