Molecule

ID:115101

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀N₂O₃S
Molecular Mass
214.2416
Exact Mass
214.04121319
Charge
0
InChI
InChI=1S/C8H10N2O3S/c1-4-5(2)9-8(10-7(4)13)14-3-6(11)12/h3H2,1-2H3,(H,11,12)(H,9,10,13)
InChIKey
XRCQOLSWSMTUSO-UHFFFAOYSA-N
Canonic Smiles
Cc1nc(SCC(=O)O)[nH]c(=O)c1C
Isomeric Smiles
[nH]1c(=O)c(c(nc1SCC(=O)O)C)C
Calculated Properties
JChem
Acid pKa
3.9182577
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.9590054
LogD (pH = 7.4)
-2.5750601
Log P
0.6291093
Molar Refractivity
53.6774
Polarizability
20.136301
Polar Surface Area
78.76
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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