Geometry & MOs

Info

ID:	237612
PubChem CID:	92720019
Reduced:	FSN3O3C23H32 (1)
Stoich.:	ABC3D3E23F32 (1)
Weight, g/mol:	494.167557
ΔH_f, kcal/mol:	-140.03
Dipole, Da:	1.84
IP(EA), eV:	-8.47(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(11S)-5-[(2-fluorophenyl)methyl]-6,11-dioxo-N-(3-propan-2-yloxypropyl)benzo[b][1,4]benzothiazepine-3-carboxamide

Drug info:

PubChemData

Smile

C[C@@H]1C[C@@H](CN(C1)CCCNC(=O)C[S@@](=O)CC2=C(OC(=N2)C3=CC=CC=C3F)C)C

DOS

IR

Vibrations