Geometry & MOs

Info

ID:	175988
PubChem CID:	75978901
Reduced:	FN3O3C25H35 (1)
Stoich.:	AB3C3D25E35 (1)
Weight, g/mol:	388.220044
ΔH_f, kcal/mol:	-108.02
Dipole, Da:	4.61
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.756211
Charge, e:	1

Chem-info

IUPAC name:

N-[(2-fluorophenyl)methyl]-2-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-4-ium-1-yl]propanamide

Drug info:

PubChemData

Smile

CC(C(=O)NCCC1=CC(=C(C=C1)OC)OC)[NH+]2CCCN(CC2)CC3=CC=CC=C3F

DOS

IR

Vibrations