Geometry & MOs

Info

ID:	221242
PubChem CID:	85261637
Reduced:	HgCl2O2C18H28 (1)
Stoich.:	AB2C2D18E28 (1)
Weight, g/mol:	548.198108
ΔH_f, kcal/mol:	-57.28
Dipole, Da:	5.82
IP(EA), eV:	-9.35(-0.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[8-methoxy-2-(4-methylphenyl)-5-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate

Drug info:

PubChemData

Smile

CC(C)C1C(CC(=O)C1CC(=O)C(=C)[Hg]Cl)CCCCCCCl

DOS

IR

Vibrations