Geometry & MOs

Info

ID:	140478
PubChem CID:	52705585
Reduced:	FSO3N5C22H22 (1)
Stoich.:	ABC3D5E22F22 (1)
Weight, g/mol:	431.314792
ΔH_f, kcal/mol:	-33.29
Dipole, Da:	5.13
IP(EA), eV:	-8.66(-1.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[4-(3,3-dimethylbutyl)piperazin-1-yl]acetamide

Drug info:

PubChemData

Smile

CC1=C(OC(=C1)CN2CCN(CC2)C3=NN4C=C(N=C4S3)C5=CC=C(C=C5)F)C(=O)OC

DOS

IR

Vibrations