A1-F_H-NCH3-D4-H_F-O_O_S-p1

NameA1-F_H-NCH3-D4-H_F-O_O_S-p1
FormulaC15F2H7N3O2S
UnitMonomer
Bound box [Å]12.438(x) 7.537(y) 1.545(z)
Volume [Å^3]144.820
Mass [au]331.297
KS HOMO [eV]-5.716
KS LUMO-2.438
KS gap3.277
Triplet en.2.155
Dipole [D]2.180
Dipole vector-0.284(x), 2.161(y), 0.049(z)
Packing ratio0.282
InChIKeyHYSMWQGURBNNOB-UHFFFAOYSA-N
SMILESc1(cc(cc2nn(nc12)C)F)c1cc2c(c3c(c(co3)F)o2)s1
CANONICAL SMILESFc1cc2nn(nc2c(c1)c1cc2c(s1)c1c(o2)c(co1)F)C
InChIInChI=1S/C15H7F2N3O2S/c1-20-18-9-3-6(16)2-7(12(9)19-20)11-4-10-15(23-11)14-13(22-10)8(17)5-21-14/h2-5H,1H3
XC func.B3LYP

DFT-relaxed molecular geometry Download as a xyz file.

2D drawing by rdkit

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