Geometry & MOs

Info

ID:	174826
PubChem CID:	75820031
Reduced:	O2N3C18H24 (1)
Stoich.:	A2B3C18D24 (1)
Weight, g/mol:	400.17918
ΔH_f, kcal/mol:	-16.29
Dipole, Da:	5.32
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753609
Charge, e:	1

Chem-info

IUPAC name:

6-(2-chlorophenyl)-2-[4-(1,4-oxazepan-4-ium-4-ylmethyl)phenyl]-1,3-diazinan-4-one

Drug info:

PubChemData

Smile

C[NH+](C)CC(C1=CC=CC=C1)NC(=O)NC2=CC(=CC=C2)OC

DOS

IR

Vibrations