Geometry & MOs

Info

ID:	68421
PubChem CID:	46508375
Reduced:	SCl2N3O3C18H27 (1)
Stoich.:	AB2C3D3E18F27 (1)
Weight, g/mol:	460.104451
ΔH_f, kcal/mol:	-138.68
Dipole, Da:	5.51
IP(EA), eV:	-9.3(-1.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-(3-chlorophenyl)ethyl]-4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepane-1-carboxamide

Drug info:

PubChemData

Smile

CCCCCC(C)NC(=O)N1CCN(CC1)S(=O)(=O)C2=C(C(=CC=C2)Cl)Cl

DOS

IR

Vibrations