Molecule

ID:101976

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀N₂O₂
Molecular Mass
166.1772
Exact Mass
166.07422757
Charge
0
InChI
InChI=1S/C8H10N2O2/c9-8(10-11)6-12-7-4-2-1-3-5-7/h1-5,11H,6H2,(H2,9,10)
InChIKey
BIIYCNCZOGOUJP-UHFFFAOYSA-N
Canonic Smiles
O/N=C(/COc1ccccc1)\N
Isomeric Smiles
C(=N\O)(/COc1ccccc1)\N
Calculated Properties
JChem
Acid pKa
9.462591
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.5188981
LogD (pH = 7.4)
0.5484844
Log P
0.5532617
Molar Refractivity
44.3718
Polarizability
17.252787
Polar Surface Area
67.84
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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