Geometry & MOs

Info

ID:	190116
PubChem CID:	77956201
Reduced:	ClFN3O3H27C28 (1)
Stoich.:	ABC3D3E27F28 (1)
Weight, g/mol:	443.202048
ΔH_f, kcal/mol:	-103.27
Dipole, Da:	5.94
IP(EA), eV:	-8.75(-1.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[[4-[2-[bis(3-fluorophenyl)-hydroxymethyl]pyrrolidin-1-yl]-4-oxobutyl]amino]prop-2-enamide

Drug info:

PubChemData

Smile

CC1(CCCCC1CNC(=O)C2=C(C=CC(=C2)C3=CC=C(O3)C=C4C5=C(C=CC(=C5)F)NC4=O)Cl)N

DOS

IR

Vibrations