Molecule

ID:16648

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆N₂OS
Molecular Mass
284.37604
Exact Mass
284.09833414
Charge
0
InChI
InChI=1S/C16H16N2OS/c1-11-4-5-15-12(7-11)8-13(16(19)18-15)9-17-10-14-3-2-6-20-14/h2-8,17H,9-10H2,1H3,(H,18,19)
InChIKey
AHNXSFJSKWMDIY-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc2c(c1)cc(c(=O)[nH]2)CNCc1cccs1
Isomeric Smiles
c12c([nH]c(=O)c(c1)CNCc1cccs1)ccc(c2)C
Calculated Properties
JChem
Acid pKa
13.872884
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.7562987
LogD (pH = 7.4)
2.4892027
Log P
3.1883962
Molar Refractivity
84.3868
Polarizability
31.366428
Polar Surface Area
41.13
Rotatable Bonds
4
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