Molecule

ID:93021

General Information
Structure
Molecular Formula
C₁₂H₁₄N₂O
Molecular Mass
202.25236
Exact Mass
202.11061308
Charge
0
InChI
InChI=1S/C12H14N2O/c1-9-12(8-15)10(2)14(13-9)11-6-4-3-5-7-11/h3-7,15H,8H2,1-2H3
InChIKey
JMWWSNPRAOYPSF-UHFFFAOYSA-N
Canonic Smiles
OCc1c(C)nn(c1C)c1ccccc1
Isomeric Smiles
n1c(c(c(n1c1ccccc1)C)CO)C
Calculated Properties
JChem
Acid pKa
14.585734
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.6219374
LogD (pH = 7.4)
1.622637
Log P
1.6226461
Molar Refractivity
60.9768
Polarizability
23.394781
Polar Surface Area
38.05
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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