Geometry & MOs

Info

ID:	65458
PubChem CID:	38671694
Reduced:	SO3N5H19C21 (1)
Stoich.:	AB3C5D19E21 (1)
Weight, g/mol:	382.12772
ΔH_f, kcal/mol:	-11.88
Dipole, Da:	4.72
IP(EA), eV:	-8.85(-1.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(5-cyano-3-cyclopropyl-2,6-dioxopyrimidin-1-yl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)N(C2=NC(=CS2)CN3C(=O)C(=CN(C3=O)C4CC4)C#N)C(=O)C

DOS

IR

Vibrations