Molecule

ID:4518

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₅S₂
Molecular Mass
277.31734
Exact Mass
277.00786446
Charge
0
InChI
InChI=1S/C9H11NO5S2/c11-8-2-1-6(5-7(8)9(12)13)17(14,15)10-3-4-16/h1-2,5,10-11,16H,3-4H2,(H,12,13)
InChIKey
UCQUNSCHVXCSCJ-UHFFFAOYSA-N
Canonic Smiles
SCCNS(=O)(=O)c1ccc(c(c1)C(=O)O)O
Isomeric Smiles
OC(=O)c1c(ccc(c1)S(=O)(=O)NCCS)O
Calculated Properties
JChem
Acid pKa
2.4363859
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-1.7238891
LogD (pH = 7.4)
-2.302729
Log P
1.2123301
Molar Refractivity
64.8246
Polarizability
25.434084
Polar Surface Area
103.7
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.16
LOG S
-2.62
Solubility (Water)
6.59e-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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