Geometry & MOs

Info

ID:	506
PubChem CID:	2894
Reduced:	O4N5C23H27 (1)
Stoich.:	A4B5C23D27 (1)
Weight, g/mol:	437.206304
ΔH_f, kcal/mol:	-69.97
Dipole, Da:	2.69
IP(EA), eV:	-8.26(-0.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-(furan-2-yl)methanone

Drug info:

PubChemData

Smile

COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(C4C3CCCC4)C(=O)C5=CC=CO5)N)OC

DOS

IR

Vibrations