Geometry & MOs

Info

ID:	229617
PubChem CID:	87568200
Reduced:	FN3O4C27H30 (1)
Stoich.:	AB3C4D27E30 (1)
Weight, g/mol:	465.154527
ΔH_f, kcal/mol:	-113.47
Dipole, Da:	3.83
IP(EA), eV:	-9.45(-1.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 2-[3-[(E)-(4-acetylsulfanylpiperidin-3-ylidene)methyl]pyrazol-1-yl]acetate;2,2,2-trifluoroacetic acid

Drug info:

PubChemData

Smile

C1CC1NC(=O)/C(=C\C2=CC=C(C=C2)/C=C/C(=O)NCCCCCC(=O)NO)/C3=CC=C(C=C3)F

DOS

IR

Vibrations