Molecule

ID:115750

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₂O₃S
Molecular Mass
200.21502
Exact Mass
200.02556313
Charge
0
InChI
InChI=1S/C7H8N2O3S/c1-2-12-6(11)4-3-8-7(13)9-5(4)10/h3H,2H2,1H3,(H2,8,9,10,13)
InChIKey
FQFSHLBWRUOCPX-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cnc([nH]c1=O)S
Isomeric Smiles
c1(c(=O)[nH]c(nc1)S)C(=O)OCC
Calculated Properties
JChem
Acid pKa
6.5626483
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.7677461
LogD (pH = 7.4)
0.0793488
Log P
0.8011059
Molar Refractivity
48.21
Polarizability
18.547031
Polar Surface Area
67.76
Rotatable Bonds
3
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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