Molecule

ID:17678

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀N₂O₃S
Molecular Mass
214.2416
Exact Mass
214.04121319
Charge
0
InChI
InChI=1S/C8H10N2O3S/c1-4-5(3-6(11)12)7(13)10-8(9-4)14-2/h3H2,1-2H3,(H,11,12)(H,9,10,13)
InChIKey
XWJGPBBBMCKMGR-UHFFFAOYSA-N
Canonic Smiles
Cc1nc(SC)[nH]c(=O)c1CC(=O)O
Isomeric Smiles
c1(c(nc([nH]c1=O)SC)C)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.0169024
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.90648437
LogD (pH = 7.4)
-2.562614
Log P
0.5867868
Molar Refractivity
53.7116
Polarizability
20.133636
Polar Surface Area
78.76
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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