Molecule

ID:40952

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₂O
Molecular Mass
216.27894
Exact Mass
216.12626314
Charge
0
InChI
InChI=1S/C13H16N2O/c1-9-13(10(2)15(3)14-9)8-11-4-6-12(16)7-5-11/h4-7,16H,8H2,1-3H3
InChIKey
WDAAPGCAQWJYSL-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1)Cc1c(C)nn(c1C)C
Isomeric Smiles
c1(c(n(nc1C)C)C)Cc1ccc(cc1)O
Calculated Properties
JChem
Acid pKa
10.083447
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.5176976
LogD (pH = 7.4)
2.5193396
Log P
2.520266
Molar Refractivity
76.4207
Polarizability
24.38035
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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