Geometry & MOs

Info

ID:	361745
PubChem CID:	127304561
Reduced:	OS2N4C20H20 (1)
Stoich.:	AB2C4D20E20 (1)
Weight, g/mol:	333.114713
ΔH_f, kcal/mol:	73.59
Dipole, Da:	6.41
IP(EA), eV:	-9.39(-1.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(1,1-dioxo-1,4-thiazepan-4-yl)-2-phenyl-2-pyrazol-1-ylethanone

Drug info:

PubChemData

Smile

C1CC1C2=NC(=CS2)C(=O)N3CCC(CC3)C4=NC(=CS4)C5=CC=NC=C5

DOS

IR

Vibrations