Geometry & MOs

Info

ID:	41820
PubChem CID:	8147166
Reduced:	OSN3C24H26 (1)
Stoich.:	ABC3D24E26 (1)
Weight, g/mol:	352.98853
ΔH_f, kcal/mol:	54.31
Dipole, Da:	8.79
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.777976
Charge, e:	0

Chem-info

IUPAC name:

N-(2-bromo-4-methylphenyl)-2-(4-fluorophenyl)sulfanylacetamide

Drug info:

PubChemData

Smile

CC[C@@H](C)C1=CC=C(C=C1)[C@@H](C2=CC=CS2)[NH2+]CC3=NC(=O)C4=CC=CC=C4N3

DOS

IR

Vibrations