Geometry & MOs

Info

ID:	140138
PubChem CID:	52653291
Reduced:	ClN3O3C23H31 (1)
Stoich.:	AB3C3D23E31 (1)
Weight, g/mol:	431.197569
ΔH_f, kcal/mol:	-79.81
Dipole, Da:	6.16
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.201659
Charge, e:	0

Chem-info

IUPAC name:

4-[(4-chlorophenyl)methyl]-N-[(4-ethoxy-3-methoxyphenyl)methyl]-1,4-diazepane-1-carboxamide

Drug info:

PubChemData

Smile

CCOC1=C(C=C(C=C1)CNC(=O)N2CCC[NH+](CC2)CC3=CC=C(C=C3)Cl)OC

DOS

IR

Vibrations