Geometry & MOs

Info

ID:	53747
PubChem CID:	14717849
Reduced:	ClSN2O4C20H21 (1)
Stoich.:	ABC2D4E20F21 (1)
Weight, g/mol:	392.096141
ΔH_f, kcal/mol:	-130.21
Dipole, Da:	4.32
IP(EA), eV:	-8.92(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-chloro-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one

Drug info:

PubChemData

Smile

CC(=O)O[C@H]1[C@@H](SC2=C(C(=CC=C2)Cl)N(C1=O)CCN)C3=CC=C(C=C3)OC

DOS

IR

Vibrations