Molecule

ID:126858

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₀N₂
Molecular Mass
240.3434
Exact Mass
240.16264865
Charge
0
InChI
InChI=1S/C16H20N2/c1-3-10-18(11-4-2)12-9-14-13-17-16-8-6-5-7-15(14)16/h3-8,13,17H,1-2,9-12H2
InChIKey
LQEATNFJCMVKAC-UHFFFAOYSA-N
Canonic Smiles
C=CCN(CCc1c[nH]c2c1cccc2)CC=C
Isomeric Smiles
C=CCN(CC=C)CCc1c[nH]c2ccccc12
Calculated Properties
JChem
Acid pKa
17.164412
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
0.66480833
LogD (pH = 7.4)
2.333079
Log P
3.7645655
Molar Refractivity
78.7676
Polarizability
31.400272
Polar Surface Area
19.03
Rotatable Bonds
7
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