Geometry & MOs

Info

ID:	193800
PubChem CID:	78440195
Reduced:	N2O2Cl4C13H17 (1)
Stoich.:	A2B2C4D13E17 (1)
Weight, g/mol:	385.022199
ΔH_f, kcal/mol:	-87.21
Dipole, Da:	2.67
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.785818
Charge, e:	1

Chem-info

IUPAC name:

N-[1-(azepan-1-ium-1-yl)-2,2,2-trichloroethyl]-4-chlorobenzamide

Drug info:

PubChemData

Smile

COCCC[NH2+]C(C(Cl)(Cl)Cl)NC(=O)C1=CC=C(C=C1)Cl

DOS

IR

Vibrations