Geometry & MOs

Info

ID:	660
PubChem CID:	3157
Reduced:	N5O5C23H25 (1)
Stoich.:	A5B5C23D25 (1)
Weight, g/mol:	451.185569
ΔH_f, kcal/mol:	-102.85
Dipole, Da:	8.27
IP(EA), eV:	-8.43(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone

Drug info:

PubChemData

Smile

COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4COC5=CC=CC=C5O4)N)OC

DOS

IR

Vibrations