Molecule

ID:111746

General Information
Structure
MolImage
Molecular Formula
C₁₀H₅N₃O₆S
Molecular Mass
295.2282
Exact Mass
294.9899059
Charge
0
InChI
InChI=1S/C10H5N3O6S/c14-13(15)6-3-1-2-5-9(6)8(20(16,17)18)4-7-10(5)11-12-19-7/h1-4H,(H,16,17,18)
InChIKey
QTNNNQRTPXXUNX-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cccc2c1c(cc1c2nno1)S(=O)(=O)O
Isomeric Smiles
OS(=O)(=O)c1c2c(cccc2[N+](=O)[O-])c2nnoc2c1
Calculated Properties
JChem
Acid pKa
-2.415187
H Acceptors
7
H Donor
1
LogD (pH = 5.5)
-0.9043864
LogD (pH = 7.4)
-0.90438753
Log P
-0.6382081
Molar Refractivity
66.2101
Polarizability
27.063307
Polar Surface Area
139.11
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
References
Bioactivity
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