Geometry & MOs

Info

ID:	53748
PubChem CID:	14717850
Reduced:	ClSN2O3C19H21 (1)
Stoich.:	ABC2D3E19F21 (1)
Weight, g/mol:	392.096141
ΔH_f, kcal/mol:	-74.68
Dipole, Da:	2.99
IP(EA), eV:	-8.82(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CN(C)CCN1C(=O)C(C(SC2=C1C(=CC=C2)Cl)C3=CC=C(C=C3)O)O

DOS

IR

Vibrations