Geometry & MOs

Info

ID:	165247
PubChem CID:	74521155
Reduced:	O2N3C23H26 (1)
Stoich.:	A2B3C23D26 (1)
Weight, g/mol:	453.133397
ΔH_f, kcal/mol:	38.85
Dipole, Da:	40.64
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.012480
Charge, e:	0

Chem-info

IUPAC name:

2-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

Drug info:

PubChemData

Smile

C1CC[NH+](CC1)CC2=CC=C(C=C2)CNC(=O)C=CC3=NC4=CC=CC=C4O3

DOS

IR

Vibrations