Geometry & MOs

Info

ID:	177669
PubChem CID:	76211160
Reduced:	NOC8H10 (2)
Stoich.:	ABC8D10 (2)
Weight, g/mol:	456.99834
ΔH_f, kcal/mol:	-24.29
Dipole, Da:	6.82
IP(EA), eV:	-8.26(-1.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[2-(5-bromo-2-hydroxyphenyl)-2,5-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one

Drug info:

PubChemData

Smile

C1CCCN(CC1)CC2=C(C3C=CC=CC3=NC2=O)O

DOS

IR

Vibrations