Molecule

ID:110693

General Information
Structure
Molecular Formula
C₁₀H₁₂N₂
Molecular Mass
160.21568
Exact Mass
160.10004839
Charge
0
InChI
InChI=1S/C10H12N2/c1-12(2)10(8-11)9-6-4-3-5-7-9/h3-7,10H,1-2H3
InChIKey
PAGHXXKYFBGJEH-UHFFFAOYSA-N
Canonic Smiles
CN(C(c1ccccc1)C#N)C
Isomeric Smiles
CN(C)C(C#N)c1ccccc1
Calculated Properties
JChem
Acid pKa
14.964304
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.516945
LogD (pH = 7.4)
1.6603588
Log P
1.662531
Molar Refractivity
49.4099
Polarizability
19.078053
Polar Surface Area
27.03
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation