Geometry & MOs

Info

ID:	41669
PubChem CID:	8146747
Reduced:	N3O3C25H28 (1)
Stoich.:	A3B3C25D28 (1)
Weight, g/mol:	395.99434
ΔH_f, kcal/mol:	-41.69
Dipole, Da:	4.36
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.941582
Charge, e:	0

Chem-info

IUPAC name:

2-[2-(2-bromoanilino)-2-oxoethyl]sulfanyl-N-(2-fluorophenyl)acetamide

Drug info:

PubChemData

Smile

CC[NH+](CC1=CC=CC=C1)CN2C(=O)[C@@](NC2=O)(C)C3=CC4=C(C=C3)C=C(C=C4)OC

DOS

IR

Vibrations