Geometry & MOs

Info

ID:	139503
PubChem CID:	52543916
Reduced:	O2C8H11 (2)
Stoich.:	A2B8C11 (2)
Weight, g/mol:	369.234217
ΔH_f, kcal/mol:	-151.09
Dipole, Da:	2.11
IP(EA), eV:	-8.48(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(4-tert-butylphenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-4-ium-1-yl]methanone

Drug info:

PubChemData

Smile

CC(C)CCOC(=O)/C=C/C1=C(C=CC(=C1)OC)OC

DOS

IR

Vibrations