Molecule

ID:18611

General Information
Structure
MolImage
Molecular Formula
C₆H₈N₂O₃S
Molecular Mass
188.20432
Exact Mass
188.02556313
Charge
0
InChI
InChI=1S/C6H8N2O3S/c7-6-8-5(11)3(2-12-6)1-4(9)10/h3H,1-2H2,(H,9,10)(H2,7,8,11)
InChIKey
XYKLYPRADSXSFY-UHFFFAOYSA-N
Canonic Smiles
NC1=NC(=O)C(CS1)CC(=O)O
Isomeric Smiles
N1=C(SCC(C1=O)CC(=O)O)N
Calculated Properties
JChem
Acid pKa
3.9049888
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.149188
LogD (pH = 7.4)
-3.7592397
Log P
-0.5481576
Molar Refractivity
42.9607
Polarizability
16.752056
Polar Surface Area
92.75
Rotatable Bonds
2
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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