Geometry & MOs

Info

ID:	164825
PubChem CID:	74458247
Reduced:	FSN3O4C26H28 (1)
Stoich.:	ABC3D4E26F28 (1)
Weight, g/mol:	444.205395
ΔH_f, kcal/mol:	-106.7
Dipole, Da:	10.75
IP(EA), eV:	-7.66(-0.73)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

N-(3-chloro-2-methylphenyl)-2-[[2-[2-(4-methoxyphenyl)azepan-1-ium-1-yl]acetyl]amino]acetamide

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C(CNC(=O)C2=CC(=CC=C2)S(=O)(=O)[N-]C3=CC=CC=C3F)[NH+]4CCCC4

DOS

IR

Vibrations