Molecule

ID:51366

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₂O₄S
Molecular Mass
228.22512
Exact Mass
228.02047775
Charge
0
InChI
InChI=1S/C8H8N2O4S/c1-14-8(11)5-15-7-3-2-6(4-9-7)10(12)13/h2-4H,5H2,1H3
InChIKey
QXAOASNYIXQYQZ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CSc1ccc(cn1)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cnc(SCC(=O)OC)cc1)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.2307755
LogD (pH = 7.4)
1.2307757
Log P
1.2307757
Molar Refractivity
55.2995
Polarizability
20.782728
Polar Surface Area
85.01
Rotatable Bonds
5
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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