Molecule

ID:4732

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆O₃S₂
Molecular Mass
284.39434
Exact Mass
284.05408637
Charge
0
InChI
InChI=1S/C13H16O3S2/c1-2-3-9-16-12-5-7-13(8-6-12)18(14,15)11-4-10-17/h5-8,17H,4,9-11H2,1H3
InChIKey
CARKQNSZFCLNKM-UHFFFAOYSA-N
Canonic Smiles
SCCCS(=O)(=O)c1ccc(cc1)OCC#CC
Isomeric Smiles
c1cc(ccc1OCC#CC)S(=O)(=O)CCCS
Calculated Properties
JChem
Acid pKa
10.189504
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.4938042
LogD (pH = 7.4)
2.4931588
Log P
2.4938126
Molar Refractivity
76.7091
Polarizability
29.993492
Polar Surface Area
43.37
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.21
LOG S
-4.5
Solubility (Water)
8.97e-03 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