Molecule

ID:2699

General Information
Structure
MolImage
Molecular Formula
C₂₀H₃₉NO₂S
Molecular Mass
357.59416
Exact Mass
357.27015049
Charge
0
InChI
InChI=1S/C20H39NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)24-18-17-21-19(2)22/h3-18H2,1-2H3,(H,21,22)
InChIKey
GDVZALUOXPTSHD-UHFFFAOYSA-N
Canonic Smiles
CCCCCCCCCCCCCCCC(=O)SCCNC(=O)C
Isomeric Smiles
CCCCCCCCCCCCCCCC(=O)SCCNC(=O)C
Calculated Properties
JChem
Acid pKa
15.778884
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
5.9192834
LogD (pH = 7.4)
5.919284
Log P
5.919284
Molar Refractivity
105.7452
Polarizability
41.954014
Polar Surface Area
46.17
Rotatable Bonds
18
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
7.27
LOG S
-6.22
Solubility (Water)
2.17e-04 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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