Molecule

ID:13484

General Information
Structure
Molecular Formula
C₁₃H₁₄N₂
Molecular Mass
198.26366
Exact Mass
198.11569846
Charge
0
InChI
InChI=1S/C13H14N2/c1-11(13-9-5-6-10-14-13)15-12-7-3-2-4-8-12/h2-11,15H,1H3
InChIKey
OTQPFEBBTYKNCP-UHFFFAOYSA-N
Canonic Smiles
CC(c1ccccn1)Nc1ccccc1
Isomeric Smiles
c1ccc(cc1)NC(c1ncccc1)C
Calculated Properties
JChem
Acid pKa
19.095982
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.588582
LogD (pH = 7.4)
2.6028752
Log P
2.6030607
Molar Refractivity
62.6792
Polarizability
23.885118
Polar Surface Area
24.92
Rotatable Bonds
3
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
暂无数据
点击上传数据
References
Bioactivity
Navigation