Molecule

ID:75314

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂O
Molecular Mass
162.1885
Exact Mass
162.07931295
Charge
0
InChI
InChI=1S/C9H10N2O/c1-6-10-8-4-3-7(12-2)5-9(8)11-6/h3-5H,1-2H3,(H,10,11)
InChIKey
KNQUHMCADKEUNP-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)nc([nH]2)C
Isomeric Smiles
[nH]1c(nc2cc(ccc12)OC)C
Calculated Properties
JChem
Acid pKa
13.029791
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.15102853
LogD (pH = 7.4)
1.1340164
Log P
1.2248975
Molar Refractivity
45.8724
Polarizability
18.935265
Polar Surface Area
37.91
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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