Geometry & MOs

Info

ID:	34161
PubChem CID:	7890124
Reduced:	SN3O4C17H17 (1)
Stoich.:	AB3C4D17E17 (1)
Weight, g/mol:	359.093977
ΔH_f, kcal/mol:	-52.6
Dipole, Da:	8.12
IP(EA), eV:	-9.22(-1.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-5-nitropyridin-2-one

Drug info:

PubChemData

Smile

C[C@@H]1CCN(C2=CC=CC=C2S1)C(=O)CN3C=C(C=CC3=O)[N+](=O)[O-]

DOS

IR

Vibrations