Geometry & MOs

Info

ID:	53744
PubChem CID:	14717846
Reduced:	ClSN2O3C19H21 (1)
Stoich.:	ABC2D3E19F21 (1)
Weight, g/mol:	392.096141
ΔH_f, kcal/mol:	-70.69
Dipole, Da:	4.09
IP(EA), eV:	-8.65(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S,3R)-6-chloro-3-hydroxy-2-(4-methoxyphenyl)-5-[2-(methylamino)ethyl]-2,3-dihydro-1,5-benzothiazepin-4-one

Drug info:

PubChemData

Smile

CNCCN1C(=O)C(C(SC2=C1C(=CC=C2)Cl)C3=CC=C(C=C3)OC)O

DOS

IR

Vibrations