Geometry & MOs

Info

ID:	361758
PubChem CID:	127304574
Reduced:	N2S2O3C16H18 (1)
Stoich.:	A2B2C3D16E18 (1)
Weight, g/mol:	322.098728
ΔH_f, kcal/mol:	-75.93
Dipole, Da:	4.11
IP(EA), eV:	-9.47(-1.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[2-(1,1-dioxo-1,4-thiazepan-4-yl)-2-oxoethyl]-3H-isoindol-1-one

Drug info:

PubChemData

Smile

C1CN(CCS(=O)(=O)C1)C(=O)CC2=CSC(=N2)C3=CC=CC=C3

DOS

IR

Vibrations