Geometry & MOs

Info

ID:	1942
PubChem CID:	5401
Reduced:	O4N5C19H25 (1)
Stoich.:	A4B5C19D25 (1)
Weight, g/mol:	387.190654
ΔH_f, kcal/mol:	-106.68
Dipole, Da:	2.71
IP(EA), eV:	-8.21(-0.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4CCCO4)N)OC

DOS

IR

Vibrations