Geometry & MOs

Info

ID:	214430
PubChem CID:	84982057
Reduced:	ClON3C17H17 (1)
Stoich.:	ABC3D17E17 (1)
Weight, g/mol:	367.02128
ΔH_f, kcal/mol:	43.24
Dipole, Da:	3.85
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.764924
Charge, e:	1

Chem-info

IUPAC name:

[2-(3-bromoanilino)-2-oxoethyl]-[1-(3-chlorophenyl)ethyl]azanium

Drug info:

PubChemData

Smile

CC(C1=CC(=CC=C1)Cl)[NH2+]CC(=O)NC2=CC=CC=C2C#N

DOS

IR

Vibrations