Geometry & MOs

Info

ID:	39331
PubChem CID:	8140295
Reduced:	ClON4C22H26 (1)
Stoich.:	ABC4D22E26 (1)
Weight, g/mol:	411.04749
ΔH_f, kcal/mol:	51.76
Dipole, Da:	2.51
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.020306
Charge, e:	1

Chem-info

IUPAC name:

[2-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]methyl]phenyl]methyl-dimethylazanium

Drug info:

PubChemData

Smile

CC1=NN(C(=C1C(=O)NCC2=CC=CC=C2C[NH+](C)C)Cl)CC3=CC=CC=C3

DOS

IR

Vibrations