Geometry & MOs

Info

ID:	131888
PubChem CID:	51274951
Reduced:	SN2O6C17H20 (1)
Stoich.:	AB2C6D17E20 (1)
Weight, g/mol:	342.103814
ΔH_f, kcal/mol:	-95.53
Dipole, Da:	7.96
IP(EA), eV:	-9.03(-1.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(2-nitrophenyl)ethanone

Drug info:

PubChemData

Smile

CC1CC1C2=CC=C(O2)CN(C)S(=O)(=O)C3=CC(=C(C=C3)OC)[N+](=O)[O-]

DOS

IR

Vibrations