Geometry & MOs

Info

ID:	43829
PubChem CID:	10321853
Reduced:	ClON6H21C25 (1)
Stoich.:	ABC6D21E25 (1)
Weight, g/mol:	456.138675
ΔH_f, kcal/mol:	96.65
Dipole, Da:	2.13
IP(EA), eV:	-9.05(-1.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-chloro-2-(3-morpholin-4-ylpropyl)-5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepin-1-one

Drug info:

PubChemData

Smile

CN(C)CC1=NC=CN1C2=CC=C(C=C2)C3=NC4=CC=CC=C4C(=O)N3C5=NC=C(C=C5)Cl

DOS

IR

Vibrations