Geometry & MOs

Info

ID:	229448
PubChem CID:	87567685
Reduced:	BrNOC9H18 (1)
Stoich.:	ABCD9E18 (1)
Weight, g/mol:	454.104868
ΔH_f, kcal/mol:	-58.22
Dipole, Da:	10.9
IP(EA), eV:	-8.07(-0.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-cyclopropyl-2-(2-fluorophenyl)-2-[(3Z)-3-(pyridin-4-ylmethylidene)-4-sulfanylpiperidin-1-yl]ethanone;dihydrochloride

Drug info:

PubChemData

Smile

CC[N+]1(CCC(=O)CC1)CC.[Br-]

DOS

IR

Vibrations