Molecule
ID:51369
General Information
Molecular Formula
C₆H₆N₂O₄S
Molecular Mass
202.18784
Exact Mass
202.00482768
Charge
0
InChI
InChI=1S/C6H6N2O4S/c1-13(11,12)6-5(8(9)10)3-2-4-7-6/h2-4H,1H3
InChIKey
STJMXSFTAWNECC-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cccnc1S(=O)(=O)C
Isomeric Smiles
c1(S(=O)(=O)C)c([N+](=O)[O-])cccn1
Calculated Properties
JChem
Acid pKa
19.200098
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
0.13032365
LogD (pH = 7.4)
0.13032365
Log P
0.13032365
Molar Refractivity
45.5429
Polarizability
17.484982
Polar Surface Area
92.85
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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