Geometry & MOs

Info

ID:	131889
PubChem CID:	51274970
Reduced:	SN2O3C18H18 (1)
Stoich.:	AB2C3D18E18 (1)
Weight, g/mol:	342.103814
ΔH_f, kcal/mol:	-14.12
Dipole, Da:	3.43
IP(EA), eV:	-8.85(-1.17)
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-(4-nitrophenyl)ethanone

Drug info:

PubChemData

Smile

CC1CCN(C2=CC=CC=C2S1)C(=O)CC3=CC=CC=C3[N+](=O)[O-]

DOS

IR

Vibrations