Molecule

ID:90035

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₂O₄S
Molecular Mass
216.21442
Exact Mass
216.02047775
Charge
0
InChI
InChI=1S/C7H8N2O4S/c1-8-14(12,13)7-4-2-3-6(5-7)9(10)11/h2-5,8H,1H3
InChIKey
FKHDGRMKIXBKNM-UHFFFAOYSA-N
Canonic Smiles
CNS(=O)(=O)c1cccc(c1)[N+](=O)[O-]
Isomeric Smiles
S(=O)(=O)(c1cc(ccc1)[N+](=O)[O-])NC
Calculated Properties
JChem
Acid pKa
9.461355
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.74289477
LogD (pH = 7.4)
0.73961216
Log P
0.74293685
Molar Refractivity
49.4331
Polarizability
19.45296
Polar Surface Area
89.31
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
No Data Available
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Molecule Details
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References
Bioactivity
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