Geometry & MOs

Info

ID:	165803
PubChem CID:	74599843
Reduced:	N2S2O5H22C23 (1)
Stoich.:	A2B2C5D22E23 (1)
Weight, g/mol:	259.111639
ΔH_f, kcal/mol:	-127.71
Dipole, Da:	3.78
IP(EA), eV:	-9.11(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(7-methoxycarbonyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl)azanium

Drug info:

PubChemData

Smile

CC(C(=O)N1CCC2=C(C1)C=CS2)OC(=O)C3=CC(=CC=C3)NS(=O)(=O)C4=CC=CC=C4

DOS

IR

Vibrations