Geometry & MOs

Info

ID:	170852
PubChem CID:	75285940
Reduced:	S2N3O3C18H22 (1)
Stoich.:	A2B3C3D18E22 (1)
Weight, g/mol:	411.232205
ΔH_f, kcal/mol:	-95.85
Dipole, Da:	1.79
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.918748
Charge, e:	0

Chem-info

IUPAC name:

N-(4-butylphenyl)-2-[4-ethyl-2-(4-fluorophenyl)-6-oxo-1,3-diazinan-1-yl]acetamide

Drug info:

PubChemData

Smile

CC(C)(C)NC(=O)C[N+]1=C2C=CSC2C(=O)N(C1=O)CCC3=CC=CS3

DOS

IR

Vibrations