Geometry & MOs

Info

ID:	165898
PubChem CID:	74610826
Reduced:	SN3O3C21H25 (1)
Stoich.:	AB3C3D21E25 (1)
Weight, g/mol:	452.189355
ΔH_f, kcal/mol:	-85.81
Dipole, Da:	4.82
IP(EA), eV:	-8.95(-0.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 4-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]acetyl]amino]piperidine-1-carboxylate

Drug info:

PubChemData

Smile

COC1=CC=CC=C1CNC(=O)CC2CC(=O)NC(N2)SCC3=CC=CC=C3

DOS

IR

Vibrations