Molecule

ID:70124

General Information
Structure
MolImage
Molecular Formula
C₇H₉NO₄S
Molecular Mass
203.21566
Exact Mass
203.02522877
Charge
0
InChI
InChI=1S/C7H9NO4S/c1-2-11-6(10)5(9)4-3-13-7(8)12-4/h3,7H,2,8H2,1H3
InChIKey
UWHLDZBQLIRNGW-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(=O)C1=CSC(O1)N
Isomeric Smiles
C(=O)(C(=O)C1=CSC(O1)N)OCC
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.39524102
LogD (pH = 7.4)
1.2957486
Log P
1.3363656
Molar Refractivity
48.0586
Polarizability
18.906599
Polar Surface Area
78.62
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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