Geometry & MOs

Info

ID:	361809
PubChem CID:	127304715
Reduced:	SN2O4C19H26 (1)
Stoich.:	AB2C4D19E26 (1)
Weight, g/mol:	392.176979
ΔH_f, kcal/mol:	-166.21
Dipole, Da:	3.22
IP(EA), eV:	-9.9(-0.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[3-(1,1-dioxo-1,4-thiazepane-4-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one

Drug info:

PubChemData

Smile

C1CCC(C1)C(=O)NCC2=CC=C(C=C2)C(=O)N3CCCS(=O)(=O)CC3

DOS

IR

Vibrations