Geometry & MOs

Info

ID:	38468
PubChem CID:	8111113
Reduced:	OSF3N3C19H19 (1)
Stoich.:	ABC3D3E19F19 (1)
Weight, g/mol:	407.127918
ΔH_f, kcal/mol:	-106.74
Dipole, Da:	6.64
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.765890
Charge, e:	0

Chem-info

IUPAC name:

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetamide

Drug info:

PubChemData

Smile

C[NH+](CC1=CC=C(C=C1)C(F)(F)F)CC(=O)NC2=C(C3=C(S2)CCC3)C#N

DOS

IR

Vibrations