Geometry & MOs

Info

ID:	122646
PubChem CID:	50816125
Reduced:	ClN3O3C23H26 (1)
Stoich.:	AB3C3D23E26 (1)
Weight, g/mol:	462.061648
ΔH_f, kcal/mol:	-108.16
Dipole, Da:	5.92
IP(EA), eV:	-9.32(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(2-chloro-6-fluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-1,1-dioxo-3H-1lambda6,2,5-benzothiadiazepin-4-one

Drug info:

PubChemData

Smile

CCCCNC(=O)C1CCCN1C(=O)C2=CC(=CC=C2)NC(=O)C3=CC(=CC=C3)Cl

DOS

IR

Vibrations