Molecule

ID:11034

General Information
Structure
MolImage
Molecular Formula
C₆H₈N₂O₃S
Molecular Mass
188.20432
Exact Mass
188.02556313
Charge
0
InChI
InChI=1S/C6H8N2O3S/c9-4(10)2-1-3-5(11)8-6(12)7-3/h3H,1-2H2,(H,9,10)(H2,7,8,11,12)
InChIKey
KUXWRHDAVRASKI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCC1NC(=S)NC1=O
Isomeric Smiles
C1(NC(=S)NC1=O)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.3460364
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-1.5263723
LogD (pH = 7.4)
-3.2762325
Log P
-0.34473735
Molar Refractivity
44.3213
Polarizability
17.450079
Polar Surface Area
78.43
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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