Geometry & MOs

Info

ID:	165023
PubChem CID:	74486396
Reduced:	FSN3O4C25H33 (1)
Stoich.:	ABC3D4E25F33 (1)
Weight, g/mol:	442.222963
ΔH_f, kcal/mol:	-166.73
Dipole, Da:	8.44
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.121988
Charge, e:	1

Chem-info

IUPAC name:

1-[4-[3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C(CNC(=O)C2CCCN(C2)S(=O)(=O)C3=CC=C(C=C3)F)[NH+]4CCCC4

DOS

IR

Vibrations