Geometry & MOs

Info

ID:	53745
PubChem CID:	14717847
Reduced:	ClSN2O3C19H21 (1)
Stoich.:	ABC2D3E19F21 (1)
Weight, g/mol:	420.091056
ΔH_f, kcal/mol:	-81.16
Dipole, Da:	1.59
IP(EA), eV:	-8.88(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CNCCN1C(=O)[C@H]([C@@H](SC2=C1C(=CC=C2)Cl)C3=CC=C(C=C3)OC)O

DOS

IR

Vibrations