Molecule

ID:104900

General Information
Structure
MolImage
Molecular Formula
C₁₀H₆N₂O₄S
Molecular Mass
250.23064
Exact Mass
250.00482768
Charge
0
InChI
InChI=1S/C10H6N2O4S/c11-12-10-7-4-2-1-3-6(7)9(5-8(10)13)17(14,15)16/h1-5H,(H-,13,14,15,16)
InChIKey
QHIBNGIZPPHJAT-UHFFFAOYSA-N
Canonic Smiles
N#[N+]c1c(O)cc(c2c1cccc2)S(=O)(=O)[O-]
Isomeric Smiles
Oc1cc(c2ccccc2c1[N+]#N)S(=O)(=O)[O-]
Calculated Properties
JChem
Acid pKa
-2.6317544
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.0636592
LogD (pH = 7.4)
1.842036
Log P
1.6765574
Molar Refractivity
79.636
Polarizability
24.30363
Polar Surface Area
105.58
Rotatable Bonds
1
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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