Geometry & MOs

Info

ID:	195350
PubChem CID:	78676973
Reduced:	ClN2O2F3C18H19 (1)
Stoich.:	AB2C2D3E18F19 (1)
Weight, g/mol:	404.09736
ΔH_f, kcal/mol:	-160.45
Dipole, Da:	4.75
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.827173
Charge, e:	1

Chem-info

IUPAC name:

[1-(benzylamino)-1-oxopropan-2-yl]-[2-(2-bromoanilino)-2-oxoethyl]-methylazanium

Drug info:

PubChemData

Smile

CC(C(=O)NC1=C(C(=C(C=C1)F)F)F)[NH+](C)CCOC2=CC=C(C=C2)Cl

DOS

IR

Vibrations