Geometry & MOs

Info

ID:	331816
PubChem CID:	127250100
Reduced:	FO2N4C26H29 (1)
Stoich.:	AB2C4D26E29 (1)
Weight, g/mol:	441.181919
ΔH_f, kcal/mol:	-56.99
Dipole, Da:	4.07
IP(EA), eV:	-9.09(-0.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-[2-[6-[(3-chlorophenyl)methyl]pyridin-2-yl]morpholin-4-yl]-2-oxoethyl]azepan-2-one

Drug info:

PubChemData

Smile

C1CCCC2=C(CC1)C(=NN2)C(=O)N3CCOC(C3)C4=CC=CC(=N4)CC5=CC=CC=C5F

DOS

IR

Vibrations