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Chemical ID: 4907359
Chemical ID:
4907359
Name [?]:
3,6-bis(methylsulfonyloxy)-2-thia-4,5,7,8-tetrazabicyclo[3.3.0]octa-3,6,8-triene
SMILES [?]:
CS(=O)(=O)Oc1nnc2n1nc(s2)OS(=O)(=O)C
InChi [?]:
InChI=1/C5H6N4O6S3/c1-17(10,11)14-3-6-7-4-9(3)8-5(16-4)15-18(2,12)13/h1-2H3
InChi Info:
AuxInfo=1/0/N:1,18,6,9,12,7,8,11,10,3,4,16,17,5,14,13,2,15/E:(10,11)(12,13)/CRV:17.6,18.6/rA:18nCSOOOCNNCNNCSOSOOC/rB:s1;d2;d2;s2;s5;d6;s7;d8;s6s9;s10;d11;s9s12;s12;s14;d15;d15;s15;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C5H6N4O6S3 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.9711 |
Area: | 426.168 |
Solvation: | -4.68312 |
Coulombic: | -24.8903 |
Bond Count [?]
All: | 19 |
Single: | 12 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 314.323 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 1.05 |
LogP (Chemaxon): | -0.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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