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Chemical ID: 6472998
Chemical ID:
6472998
Name [?]:
7-(o-tolyl)-2-(trifluoromethyl)-6-thia-1,3,4,8-tetrazabicyclo[3.3.0]octa-2,4,7-triene
SMILES [?]:
Cc1ccccc1c2nn3c(nnc3s2)C(F)(F)F
InChi [?]:
InChI=1/C11H7F3N4S/c1-6-4-2-3-5-7(6)8-17-18-9(11(12,13)14)15-16-10(18)19-8/h2-5H,1H3
InChi Info:
AuxInfo=1/0/N:1,4,5,3,6,2,7,8,11,14,16,17,18,19,12,13,9,10,15/E:(12,13,14)/rA:19nCCCCCCCCNNCNNCSCFFF/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s9;s10;d11;s12;s10d13;s8s14;s11;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H7F3N4S |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.9615 |
Area: | 418.209 |
Solvation: | -1.49372 |
Coulombic: | -33.4169 |
Bond Count [?]
All: | 21 |
Single: | 15 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 284.261 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 4.45 |
LogP (Chemaxon): | 3.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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