Geometry & MOs

Info

ID:	154567
PubChem CID:	56314032
Reduced:	FN3O3C21H26 (1)
Stoich.:	AB3C3D21E26 (1)
Weight, g/mol:	418.145948
ΔH_f, kcal/mol:	-145.78
Dipole, Da:	4.16
IP(EA), eV:	-9.02(0.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanone

Drug info:

PubChemData

Smile

CC1=C(NC(=C1C(=O)OC)C)C(=O)N2CCCN(CC2)CC3=CC=CC=C3F

DOS

IR

Vibrations