Molecule

ID:82806

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₂O₂S₂
Molecular Mass
226.27544
Exact Mass
225.98706944
Charge
0
InChI
InChI=1S/C8H6N2O2S2/c1-13-8-9-6-3-2-5(10(11)12)4-7(6)14-8/h2-4H,1H3
InChIKey
UGURRSVQWLYDOY-UHFFFAOYSA-N
Canonic Smiles
CSc1nc2c(s1)cc(cc2)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc2c(cc1)nc(s2)SC)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.3659189
LogD (pH = 7.4)
3.365923
Log P
3.3659232
Molar Refractivity
56.6856
Polarizability
22.430216
Polar Surface Area
58.71
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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