Molecule

ID:2832

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁NO₃S₃
Molecular Mass
289.39424
Exact Mass
288.99010622
Charge
0
InChI
InChI=1S/C10H11NO3S3/c12-17(13,14)7-3-6-15-10-11-8-4-1-2-5-9(8)16-10/h1-2,4-5H,3,6-7H2,(H,12,13,14)
InChIKey
XBNHRNFODJOFRU-UHFFFAOYSA-N
Canonic Smiles
OS(=O)(=O)CCCSc1nc2c(s1)cccc2
Isomeric Smiles
c1cc2nc(sc2cc1)SCCCS(=O)(=O)O
Calculated Properties
JChem
Acid pKa
-1.2753093
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.026022715
LogD (pH = 7.4)
0.026012722
Log P
0.29916513
Molar Refractivity
68.9618
Polarizability
28.868006
Polar Surface Area
67.26
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.19
LOG S
-3.46
Solubility (Water)
1.01e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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