Molecule

ID:14596

General Information
Structure
MolImage
Molecular Formula
C₆H₇NO₄S
Molecular Mass
189.18908
Exact Mass
189.00957871
Charge
0
InChI
InChI=1S/C6H7NO4S/c8-4-3-12-6(11)7(4)2-1-5(9)10/h1-3H2,(H,9,10)
InChIKey
FRPAVHFNOFSNDR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCN1C(=O)CSC1=O
Isomeric Smiles
N1(C(=O)CSC1=O)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.6688359
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.1680026
LogD (pH = 7.4)
-3.6568532
Log P
-0.33909214
Molar Refractivity
41.2203
Polarizability
16.18043
Polar Surface Area
74.68
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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