Molecule

ID:54864

General Information
Structure
MolImage
Molecular Formula
C₇H₇NO₄S
Molecular Mass
201.19978
Exact Mass
201.00957871
Charge
0
InChI
InChI=1S/C7H7NO4S/c1-2-12-7(11)5-8-4(3-13-5)6(9)10/h3H,2H2,1H3,(H,9,10)
InChIKey
CDZCZDWBECKRKA-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1nc(cs1)C(=O)O
Isomeric Smiles
c1(nc(sc1)C(=O)OCC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1539953
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.1070875
LogD (pH = 7.4)
-2.2398887
Log P
1.2133017
Molar Refractivity
44.4017
Polarizability
16.998753
Polar Surface Area
76.49
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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