Molecule

ID:52125

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₀N₂S
Molecular Mass
236.3763
Exact Mass
236.13471965
Charge
0
InChI
InChI=1S/C13H20N2S/c1-2-3-4-8-11-14-13(16)15-12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3,(H2,14,15,16)
InChIKey
WSHZXAKBZYJLTH-UHFFFAOYSA-N
Canonic Smiles
CCCCCCNC(=S)Nc1ccccc1
Isomeric Smiles
N(C(=S)Nc1ccccc1)CCCCCC
Calculated Properties
JChem
Acid pKa
9.491687
H Acceptors
0
H Donor
2
LogD (pH = 5.5)
4.20395
LogD (pH = 7.4)
4.200665
Log P
4.203993
Molar Refractivity
75.5609
Polarizability
28.978382
Polar Surface Area
24.06
Rotatable Bonds
6
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