Geometry & MOs

Info

ID:	214432
PubChem CID:	84982094
Reduced:	S3N4C16H19 (1)
Stoich.:	A3B4C16D19 (1)
Weight, g/mol:	384.00403
ΔH_f, kcal/mol:	98.5
Dipole, Da:	3.36
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.235291
Charge, e:	0

Chem-info

IUPAC name:

N-(4-bromo-2-fluorophenyl)-2-[1-(3-chlorophenyl)ethylamino]acetamide

Drug info:

PubChemData

Smile

CC1=NN(C(=S)S1)C[NH+]2CCCCC2C3=NC4=CC=CC=C4S3

DOS

IR

Vibrations