Geometry & MOs

Info

ID:	166963
PubChem CID:	74758571
Reduced:	N2F3O3C19H22 (1)
Stoich.:	A2B3C3D19E22 (1)
Weight, g/mol:	440.03766
ΔH_f, kcal/mol:	-227.08
Dipole, Da:	8.64
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.765565
Charge, e:	1

Chem-info

IUPAC name:

[2-(2-bromo-4-nitroanilino)-2-oxoethyl]-[1-(4-chlorophenyl)-2-methylpropyl]azanium

Drug info:

PubChemData

Smile

CC(C(=O)NC1=CC=C(C=C1)OC(F)(F)F)[NH+](C)CC2=CC(=CC=C2)OC

DOS

IR

Vibrations