Molecule

ID:113484

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₂O₃S
Molecular Mass
200.21502
Exact Mass
200.02556313
Charge
0
InChI
InChI=1S/C7H8N2O3S/c1-4(10)8-7-9-5(3-13-7)2-6(11)12/h3H,2H2,1H3,(H,11,12)(H,8,9,10)
InChIKey
KCOJFJKNUZUGHX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1csc(n1)NC(=O)C
Isomeric Smiles
c1(nc(CC(=O)O)cs1)NC(=O)C
Calculated Properties
JChem
Acid pKa
3.6554856
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.2643454
LogD (pH = 7.4)
-2.7454782
Log P
0.57759756
Molar Refractivity
46.5383
Polarizability
17.397547
Polar Surface Area
79.29
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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