Geometry & MOs

Info

ID:	166405
PubChem CID:	74684306
Reduced:	ClON2C17H18 (1)
Stoich.:	ABC2D17E18 (1)
Weight, g/mol:	446.12019
ΔH_f, kcal/mol:	1.47
Dipole, Da:	3.56
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.914696
Charge, e:	0

Chem-info

IUPAC name:

2-phenyl-N-[2,4,6-trioxo-1-phenyl-5-(trifluoromethyl)-7,7a-dihydro-4aH-pyrrolo[2,3-d]pyrimidin-5-yl]acetamide

Drug info:

PubChemData

Smile

C1C[NH2+]C(C2=CC=CC=C21)CC(=O)NC3=CC=CC=C3Cl

DOS

IR

Vibrations