Geometry & MOs

Info

ID:	46080
PubChem CID:	10521343
Reduced:	NOC24H25 (1)
Stoich.:	ABC24D25 (1)
Weight, g/mol:	343.070071
ΔH_f, kcal/mol:	40.52
Dipole, Da:	1.48
IP(EA), eV:	-8.97(0.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-methylsulfanyl-2H-1,5-benzothiazepin-5-yl)-2-phenoxyethanone

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CN(CC2=CC=CC=C2)C[C@H](/C=C/C3=CC=CC=C3)O

DOS

IR

Vibrations