Geometry & MOs

Info

ID:	194140
PubChem CID:	78490553
Reduced:	FSO3N4C16H17 (1)
Stoich.:	ABC3D4E16F17 (1)
Weight, g/mol:	378.11619
ΔH_f, kcal/mol:	-94.92
Dipole, Da:	3.56
IP(EA), eV:	-9.22(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-fluoro-N-[4-oxo-6-(propanoylamino)-2-prop-2-ynylsulfanyl-1,3-diazinan-5-yl]benzamide

Drug info:

PubChemData

Smile

CC(=O)NC1C(C(=O)NC(N1)SCC#C)NC(=O)C2=CC=C(C=C2)F

DOS

IR

Vibrations