Molecule

ID:17796

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₂
Molecular Mass
188.26884
Exact Mass
188.13134852
Charge
0
InChI
InChI=1S/C12H16N2/c1-7-4-10(6-13)12-11(5-7)8(2)9(3)14-12/h4-5,14H,6,13H2,1-3H3
InChIKey
HZZZEHAXBWZLDU-UHFFFAOYSA-N
Canonic Smiles
NCc1cc(C)cc2c1[nH]c(c2C)C
Isomeric Smiles
c12c(c(c([nH]2)C)C)cc(cc1CN)C
Calculated Properties
JChem
Acid pKa
17.505362
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
-0.57491904
LogD (pH = 7.4)
0.26228043
Log P
2.4241803
Molar Refractivity
60.85
Polarizability
24.293041
Polar Surface Area
41.81
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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