Geometry & MOs

Info

ID:	128067
PubChem CID:	51029835
Reduced:	OSN2H18C23 (1)
Stoich.:	ABC2D18E23 (1)
Weight, g/mol:	370.113984
ΔH_f, kcal/mol:	66.0
Dipole, Da:	5.68
IP(EA), eV:	-9.05(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(5-oxo-2-phenyl-2,3-dihydro-1,4-benzothiazepin-4-yl)methyl]benzonitrile

Drug info:

PubChemData

Smile

C1C(SC2=CC=CC=C2C(=O)N1CC3=CC=C(C=C3)C#N)C4=CC=CC=C4

DOS

IR

Vibrations