Molecule

ID:54231

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₂O₃S
Molecular Mass
200.21502
Exact Mass
200.02556313
Charge
0
InChI
InChI=1S/C7H8N2O3S/c1-12-6(11)4-13-7-8-3-2-5(10)9-7/h2-3H,4H2,1H3,(H,8,9,10)
InChIKey
DMMZJYXYECJOTJ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CSc1nccc(n1)O
Isomeric Smiles
c1c(nc(nc1)SCC(=O)OC)O
Calculated Properties
JChem
Acid pKa
12.747934
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.960149
LogD (pH = 7.4)
0.96017206
Log P
0.9601743
Molar Refractivity
48.7229
Polarizability
18.61495
Polar Surface Area
72.31
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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