Geometry & MOs

Info

ID:	158059
PubChem CID:	56459449
Reduced:	NSO3C18H29 (1)
Stoich.:	ABC3D18E29 (1)
Weight, g/mol:	446.177704
ΔH_f, kcal/mol:	-179.17
Dipole, Da:	4.96
IP(EA), eV:	-9.27(-0.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl N-methyl-N-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-oxoethyl]carbamate

Drug info:

PubChemData

Smile

COC(=O)CSCCC(=O)NCCC12CC3CC(C1)CC(C3)C2

DOS

IR

Vibrations