Molecule

ID:42897

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₀N₂O₂S
Molecular Mass
268.3751
Exact Mass
268.12454889
Charge
0
InChI
InChI=1S/C13H20N2O2S/c1-11(13(17)12-3-2-10-18-12)15-6-4-14(5-7-15)8-9-16/h2-3,10-11,16H,4-9H2,1H3
InChIKey
YPSBFOKLXSIILA-UHFFFAOYSA-N
Canonic Smiles
OCCN1CCN(CC1)C(C(=O)c1cccs1)C
Isomeric Smiles
C(=O)(c1sccc1)C(N1CCN(CC1)CCO)C
Calculated Properties
JChem
Acid pKa
15.509483
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.4429432
LogD (pH = 7.4)
0.9171118
Log P
1.0610551
Molar Refractivity
73.616
Polarizability
28.575014
Polar Surface Area
43.78
Rotatable Bonds
5
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