Geometry & MOs

Info

ID:	139881
PubChem CID:	52611248
Reduced:	ClN3O3C23H27 (1)
Stoich.:	AB3C3D23E27 (1)
Weight, g/mol:	427.166269
ΔH_f, kcal/mol:	-34.04
Dipole, Da:	11.6
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.859627
Charge, e:	0

Chem-info

IUPAC name:

2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]acetamide

Drug info:

PubChemData

Smile

C[NH+](C)CCN(CC1=CC=C(C=C1)C#N)C(=O)CC2=CC3=C(C(=C2)Cl)OCCCO3

DOS

IR

Vibrations