Geometry & MOs

Info

ID:	139863
PubChem CID:	52609833
Reduced:	N2F3O3C25H31 (1)
Stoich.:	A2B3C3D25E31 (1)
Weight, g/mol:	479.259306
ΔH_f, kcal/mol:	-296.59
Dipole, Da:	6.62
IP(EA), eV:	-9.24(-0.12)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

N-[4-[(4-ethylpiperazin-4-ium-1-yl)methyl]phenyl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

Drug info:

PubChemData

Smile

C1C[C@H](N(C1)C(=O)C23CC4CC(C2)CC(C4)C3)C(=O)NCC5=CC(=CC=C5)OCC(F)(F)F

DOS

IR

Vibrations