A1-H_CH3-NCH3-D8-H_SCH3_SCH3_F-NCH3_S-p1

NameA1-H_CH3-NCH3-D8-H_SCH3_SCH3_F-NCH3_S-p1
FormulaC21FH19N4S3
UnitMonomer
Bound box [Å]13.214(x) 6.949(y) 6.871(z)
Volume [Å^3]630.964
Mass [au]442.589
KS HOMO [eV]-5.427
KS LUMO-1.838
KS gap3.589
Triplet en.2.691
Dipole [D]4.332
Dipole vector-3.071(x), 1.186(y), -2.816(z)
Packing ratio0.095
InChIKeyKLCAKQXPERABBS-UHFFFAOYSA-N
SMILESc1(c(ccc2nn(nc12)C)C)c1c(c2c(c3c(cc2n1C)c(cs3)F)SC)SC
CANONICAL SMILESCSc1c(c2c(C)ccc3c2nn(n3)C)n(c2c1c(SC)c1c(c2)c(cs1)F)C
InChIInChI=1S/C21H19FN4S3/c1-10-6-7-13-17(24-26(3)23-13)15(10)18-20(27-4)16-14(25(18)2)8-11-12(22)9-29-19(11)21(16)28-5/h6-9H,1-5H3
XC func.B3LYP

DFT-relaxed molecular geometry Download as a xyz file.

2D drawing by rdkit

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