Geometry & MOs

Info

ID:	1698
PubChem CID:	4892
Reduced:	O3N5C23H27 (1)
Stoich.:	A3B5C23D27 (1)
Weight, g/mol:	421.21139
ΔH_f, kcal/mol:	-12.68
Dipole, Da:	6.25
IP(EA), eV:	-8.29(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2-bicyclo[2.2.2]octa-2,5-dienyl)methanone

Drug info:

PubChemData

Smile

COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4=CC5CCC4C=C5)N)OC

DOS

IR

Vibrations