Geometry & MOs

Info

ID:	139199
PubChem CID:	52490500
Reduced:	SO2N3C20H26 (1)
Stoich.:	AB2C3D20E26 (1)
Weight, g/mol:	393.26658
ΔH_f, kcal/mol:	-21.31
Dipole, Da:	4.13
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.793327
Charge, e:	1

Chem-info

IUPAC name:

[2-(tert-butylamino)-2-oxoethyl]-ethyl-[2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]azanium

Drug info:

PubChemData

Smile

C[NH+](CC1=CC=CC=C1)CC(=O)N(C)CC(=O)NC2=CC=CC=C2SC

DOS

IR

Vibrations