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Chemical ID: 6458363
Chemical ID:
6458363
Name [?]:
7-bromo-5-methyl-3-(trifluoromethyl)-9-thia-2,8-diazabicyclo[4.3.0]nona-1,3,5,7-tetraene
SMILES [?]:
Cc1cc(nc2c1c(ns2)Br)C(F)(F)F
InChi [?]:
InChI=1/C8H4BrF3N2S/c1-3-2-4(8(10,11)12)13-7-5(3)6(9)14-15-7/h2H,1H3
InChi Info:
AuxInfo=1/0/N:1,3,2,4,7,8,6,12,11,13,14,15,5,9,10/E:(10,11,12)/rA:15nCCCCNCCCNSBrCFFF/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s6s9;s8;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H4BrF3N2S |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.22951 |
Area: | 356.379 |
Solvation: | -1.67996 |
Coulombic: | -28.8944 |
Bond Count [?]
All: | 16 |
Single: | 12 |
Double: | 4 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 297.096 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 3.34 |
LogP (Chemaxon): | 4.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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