Molecule

ID:5552

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₂O₄S
Molecular Mass
228.22512
Exact Mass
228.02047775
Charge
0
InChI
InChI=1S/C8H8N2O4S/c11-8(10-12)6-9-15(13,14)7-4-2-1-3-5-7/h1-5,9H,6H2
InChIKey
LBEMJFIVKDOIBO-UHFFFAOYSA-N
Canonic Smiles
O=NC(=O)CNS(=O)(=O)c1ccccc1
Isomeric Smiles
O=C(N=O)CNS(=O)(=O)c1ccccc1
Calculated Properties
JChem
Acid pKa
10.154443
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.22379209
LogD (pH = 7.4)
-0.22446015
Log P
-0.22378355
Molar Refractivity
50.8623
Polarizability
20.556759
Polar Surface Area
92.67
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.16
LOG S
-2.4
Solubility (Water)
9.05e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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