Geometry & MOs

Info

ID:	218530
PubChem CID:	85089579
Reduced:	ClN4O5H17C24 (1)
Stoich.:	AB4C5D17E24 (1)
Weight, g/mol:	476.117271
ΔH_f, kcal/mol:	-6.77
Dipole, Da:	12.61
IP(EA), eV:	-8.72(-2.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-(4-acetyloxyphenyl)-8-chloro-5-[2-(dimethylamino)ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate

Drug info:

PubChemData

Smile

COC1=CC(=C(NNC2=CC=C(C=C2)Cl)N=NC(=O)C3=CC4=CC=CC=C4OC3=O)C=CC1=O

DOS

IR

Vibrations