Molecule

ID:40950

General Information
Structure
Molecular Formula
C₁₂H₁₄N₂O
Molecular Mass
202.25236
Exact Mass
202.11061308
Charge
0
InChI
InChI=1S/C12H14N2O/c1-8-12(9(2)14-13-8)7-10-3-5-11(15)6-4-10/h3-6,15H,7H2,1-2H3,(H,13,14)
InChIKey
WCAVDWUYRBVRMN-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1)Cc1c(C)n[nH]c1C
Isomeric Smiles
c1(c([nH]nc1C)C)Cc1ccc(cc1)O
Calculated Properties
JChem
Acid pKa
10.083941
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.3931146
LogD (pH = 7.4)
2.395653
Log P
2.39659
Molar Refractivity
61.2047
Polarizability
22.618769
Polar Surface Area
48.91
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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