Geometry & MOs

Info

ID:	31119
PubChem CID:	854631
Reduced:	BrO3H11C13 (1)
Stoich.:	AB3C11D13 (1)
Weight, g/mol:	341.142066
ΔH_f, kcal/mol:	-90.02
Dipole, Da:	6.9
IP(EA), eV:	-9.04(-1.13)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(2S)-2-(4-chlorophenyl)-1-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol

Drug info:

PubChemData

Smile

COC1=C(C2=C(C=C1)C=C(C=C2)Br)CC(=O)O

DOS

IR

Vibrations