Molecule

ID:43327

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂O
Molecular Mass
162.1885
Exact Mass
162.07931295
Charge
0
InChI
InChI=1S/C9H10N2O/c1-6-4-7(2)11-9(12-3)8(6)5-10/h4H,1-3H3
InChIKey
WEJLKGQPSKTCBR-UHFFFAOYSA-N
Canonic Smiles
COc1nc(C)cc(c1C#N)C
Isomeric Smiles
c1(c(nc(cc1C)C)OC)C#N
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.6932275
LogD (pH = 7.4)
1.6932472
Log P
1.6932474
Molar Refractivity
46.0321
Polarizability
17.315193
Polar Surface Area
45.91
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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