Geometry & MOs

Info

ID:	407212
PubChem CID:	135079569
Reduced:	OCl2H12C16 (1)
Stoich.:	AB2C12D16 (1)
Weight, g/mol:	514.12896
ΔH_f, kcal/mol:	6.58
Dipole, Da:	4.21
IP(EA), eV:	-9.47(-0.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(3-bromophenyl)-(1,3-dioxolan-2-yl)methyl]-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carbothioamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)/C(=C(/C=O)\C2=CC=C(C=C2)Cl)/Cl

DOS

IR

Vibrations