Geometry & MOs

Info

ID:	178610
PubChem CID:	76356149
Reduced:	BrON2H17C20 (1)
Stoich.:	ABC2D17E20 (1)
Weight, g/mol:	408.216141
ΔH_f, kcal/mol:	70.2
Dipole, Da:	3.46
IP(EA), eV:	-9.79(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(4-cyanophenyl)methyl]-2-(3-ethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl)-N-prop-2-enylacetamide

Drug info:

PubChemData

Smile

C=CCN(CC1=CC=C(C=C1)C#N)C(=O)C=CC2=CC=CC=C2Br

DOS

IR

Vibrations