Molecule

ID:71662

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₂
Molecular Mass
188.26884
Exact Mass
188.13134852
Charge
0
InChI
InChI=1S/C12H16N2/c1-12(2,3)8-11-13-9-6-4-5-7-10(9)14-11/h4-7H,8H2,1-3H3,(H,13,14)
InChIKey
CVJIEBDNQRFHOR-UHFFFAOYSA-N
Canonic Smiles
CC(Cc1nc2c([nH]1)cccc2)(C)C
Isomeric Smiles
n1c([nH]c2c1cccc2)CC(C)(C)C
Calculated Properties
JChem
Acid pKa
12.50766
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.4558907
LogD (pH = 7.4)
3.0927958
Log P
3.1147394
Molar Refractivity
57.6608
Polarizability
23.853153
Polar Surface Area
28.68
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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