Molecule

ID:14290

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₂O₃S
Molecular Mass
200.21502
Exact Mass
200.02556313
Charge
0
InChI
InChI=1S/C7H8N2O3S/c1-4-2-5(10)9-7(8-4)13-3-6(11)12/h2H,3H2,1H3,(H,11,12)(H,8,9,10)
InChIKey
LVGJFVUANDOIKJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSc1nc(C)cc(n1)O
Isomeric Smiles
c1(nc(cc(n1)O)C)SCC(=O)O
Calculated Properties
JChem
Acid pKa
3.0220923
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.5594654
LogD (pH = 7.4)
-2.5342329
Log P
0.7031429
Molar Refractivity
48.5453
Polarizability
18.306797
Polar Surface Area
83.31
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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