Geometry & MOs

Info

ID:	146157
PubChem CID:	53644928
Reduced:	PO6C15H29 (1)
Stoich.:	AB6C15D29 (1)
Weight, g/mol:	425.163635
ΔH_f, kcal/mol:	-336.59
Dipole, Da:	0.39
IP(EA), eV:	-9.67(0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(3S,5S)-3-ethyl-7-methoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl]-4,4,4-trifluorobutan-2-ol

Drug info:

PubChemData

Smile

CCOP(=O)(C(CC(COC1CCCCO1)C=C)O)OCC

DOS

IR

Vibrations