Molecule

ID:72023

General Information
Structure
Molecular Formula
C₇H₈N₂O₃S
Molecular Mass
200.21502
Exact Mass
200.02556313
Charge
0
InChI
InChI=1S/C7H8N2O3S/c1-13-7-8-3-4(2-5(10)11)6(12)9-7/h3H,2H2,1H3,(H,10,11)(H,8,9,12)
InChIKey
NCQKNICRGJMBGC-UHFFFAOYSA-N
Canonic Smiles
CSc1ncc(c(n1)O)CC(=O)O
Isomeric Smiles
n1c(ncc(c1O)CC(=O)O)SC
Calculated Properties
JChem
Acid pKa
3.013215
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.1862572
LogD (pH = 7.4)
-2.1903865
Log P
1.1664554
Molar Refractivity
49.0292
Polarizability
18.373549
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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