Geometry & MOs

Info

ID:	128066
PubChem CID:	51029664
Reduced:	OCl2N4H12C16 (1)
Stoich.:	AB2C4D12E16 (1)
Weight, g/mol:	370.113984
ΔH_f, kcal/mol:	24.09
Dipole, Da:	3.93
IP(EA), eV:	-8.62(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1[C@@H](N(C(=O)N1)C2=CC3=C(C=C2)N=CN3)C4=CC(=C(C=C4)Cl)Cl

DOS

IR

Vibrations