Molecule

ID:74528

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₂O₃S
Molecular Mass
186.18844
Exact Mass
186.00991306
Charge
0
InChI
InChI=1S/C6H6N2O3S/c1-3(9)4-2-5(8(10)11)12-6(4)7/h2H,7H2,1H3
InChIKey
VOZSABVICTUWLY-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1sc(c(c1)C(=O)C)N
Isomeric Smiles
[N+](=O)(c1cc(c(s1)N)C(=O)C)[O-]
Calculated Properties
JChem
Acid pKa
15.287311
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.4043854
LogD (pH = 7.4)
1.4043854
Log P
1.4043854
Molar Refractivity
43.9115
Polarizability
15.96135
Polar Surface Area
88.91
Rotatable Bonds
2
Lipinski's Rule of Five
true
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
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References
Bioactivity
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