Geometry & MOs

Info

ID:	228965
PubChem CID:	87566476
Reduced:	SN3O4F6H14C19 (1)
Stoich.:	AB3C4D6E14F19 (1)
Weight, g/mol:	480.165426
ΔH_f, kcal/mol:	-380.44
Dipole, Da:	7.6
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.768875
Charge, e:	0

Chem-info

IUPAC name:

ethyl 5-[4-[(E)-(4-acetylsulfanylpiperidin-3-ylidene)methyl]triazol-1-yl]pentanoate;2,2,2-trifluoroacetic acid

Drug info:

PubChemData

Smile

C[C@H]1C(=O)N(C(=O)[N+]1(CC2=CC=NC=C2)OC(=O)C(F)(F)F)C3=CC=C(C=C3)SC(F)(F)F

DOS

IR

Vibrations