Geometry & MOs

Info

ID:	53746
PubChem CID:	14717848
Reduced:	ClSN2O4C20H21 (1)
Stoich.:	ABC2D4E20F21 (1)
Weight, g/mol:	420.091056
ΔH_f, kcal/mol:	-124.83
Dipole, Da:	5.18
IP(EA), eV:	-8.88(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2S,3R)-5-(2-aminoethyl)-6-chloro-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate

Drug info:

PubChemData

Smile

CC(=O)OC1C(SC2=C(C(=CC=C2)Cl)N(C1=O)CCN)C3=CC=C(C=C3)OC

DOS

IR

Vibrations