Geometry & MOs

Info

ID:	153284
PubChem CID:	56312460
Reduced:	BrF3N3O3H19C20 (1)
Stoich.:	AB3C3D3E19F20 (1)
Weight, g/mol:	494.202857
ΔH_f, kcal/mol:	-207.89
Dipole, Da:	6.44
IP(EA), eV:	-8.89(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propan-1-one

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)CCC(=O)NCC2=CN3C=C(C=CC3=N2)Br)OCC(F)(F)F

DOS

IR

Vibrations