Molecule

ID:15591

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₂O
Molecular Mass
176.21508
Exact Mass
176.09496301
Charge
0
InChI
InChI=1S/C10H12N2O/c1-13-9-2-3-10-7(5-9)4-8(6-11)12-10/h2-5,12H,6,11H2,1H3
InChIKey
UGMMLOHVKZGOJU-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)cc([nH]2)CN
Isomeric Smiles
[nH]1c(cc2c1ccc(c2)OC)CN
Calculated Properties
JChem
Acid pKa
15.99982
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.9514731
LogD (pH = 7.4)
-0.65699047
Log P
0.9601061
Molar Refractivity
51.9586
Polarizability
21.457739
Polar Surface Area
51.04
Rotatable Bonds
2
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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