Geometry & MOs

Info

ID:	195528
PubChem CID:	78695586
Reduced:	N3O3C20H33 (1)
Stoich.:	A3B3C20D33 (1)
Weight, g/mol:	399.148201
ΔH_f, kcal/mol:	-68.75
Dipole, Da:	26.21
IP(EA), eV:	-5.68(-1.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate

Drug info:

PubChemData

Smile

CC1C[NH+](CC(O1)C)CC(=O)NCC2=CC=C(C=C2)C[NH+]3CCOCC3

DOS

IR

Vibrations