Geometry & MOs

Info

ID:	328581
PubChem CID:	126725690
Reduced:	NO6C13H18 (1)
Stoich.:	AB6C13D18 (1)
Weight, g/mol:	450.124727
ΔH_f, kcal/mol:	-234.73
Dipole, Da:	1.33
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.973741
Charge, e:	0

Chem-info

IUPAC name:

N-[6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]-3-(hydroxymethyl)bicyclo[2.2.2]oct-2-ene-2-carboxamide

Drug info:

PubChemData

Smile

CCOC(=O)C1=C[N+](=CC=C1)[C@H]2[C@H](C([C@H](O2)CO)O)O

DOS

IR

Vibrations