Geometry & MOs

Info

ID:	195486
PubChem CID:	78693709
Reduced:	FOSN3C18H19 (1)
Stoich.:	ABCD3E18F19 (1)
Weight, g/mol:	388.124606
ΔH_f, kcal/mol:	77.07
Dipole, Da:	26.36
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.150709
Charge, e:	0

Chem-info

IUPAC name:

[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] 3-[4-(trifluoromethoxy)phenyl]prop-2-enoate

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)F)C=C(CCCC[NH3+])C2=NC(=NO2)C3=CC=CS3

DOS

IR

Vibrations