Geometry & MOs

Info

ID:	139347
PubChem CID:	52514056
Reduced:	O2N4C21H26 (1)
Stoich.:	A2B4C21D26 (1)
Weight, g/mol:	356.119951
ΔH_f, kcal/mol:	-40.48
Dipole, Da:	4.06
IP(EA), eV:	-9.36(-0.38)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[4-[(2S)-2-(2-chlorophenyl)sulfanylpropanoyl]-1,4-diazepan-1-ium-1-yl]acetamide

Drug info:

PubChemData

Smile

CCN(CC1=CC=CC=C1)C(=O)CNC(=O)N2CCC[C@H]2C3=CC=NC=C3

DOS

IR

Vibrations