Geometry & MOs

Info

ID:	122597
PubChem CID:	50813827
Reduced:	O3N6C25H26 (1)
Stoich.:	A3B6C25D26 (1)
Weight, g/mol:	440.161518
ΔH_f, kcal/mol:	51.88
Dipole, Da:	7.69
IP(EA), eV:	-8.96(-1.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(3-chlorophenoxy)-1-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]propan-1-one

Drug info:

PubChemData

Smile

CC(C)C1=NC(=NO1)C2=CC=C(C=C2)C(=O)N3CCN(CC3)CC4=NOC(=N4)C5=CC=CC=C5

DOS

IR

Vibrations