Geometry & MOs

Info

ID:	173839
PubChem CID:	75690385
Reduced:	SN3O3C17H23 (1)
Stoich.:	AB3C3D17E23 (1)
Weight, g/mol:	323.179324
ΔH_f, kcal/mol:	-97.92
Dipole, Da:	1.93
IP(EA), eV:	-8.56(-0.63)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-4-ium-1-yl]-2-methylsulfanylpropan-1-one

Drug info:

PubChemData

Smile

CC1CC(=O)NC2=CC=CC=C2N1C(=O)CN(C)C(=O)C(C)SC

DOS

IR

Vibrations