Molecule

ID:54201

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀N₂O₂
Molecular Mass
166.1772
Exact Mass
166.07422757
Charge
0
InChI
InChI=1S/C8H10N2O2/c1-12-7-4-2-3-6(5-7)8(9)10-11/h2-5,11H,1H3,(H2,9,10)
InChIKey
CEHMGZTZNNEADY-UHFFFAOYSA-N
Canonic Smiles
O/N=C(/c1cccc(c1)OC)\N
Isomeric Smiles
c1(cccc(c1)OC)/C(=N/O)/N
Calculated Properties
JChem
Acid pKa
9.417286
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.6684819
LogD (pH = 7.4)
0.72747445
Log P
0.7328613
Molar Refractivity
45.5434
Polarizability
17.237051
Polar Surface Area
67.84
Rotatable Bonds
2
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
No Data Available
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Molecule Details
References
Bioactivity
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