Geometry & MOs

Info

ID:	178194
PubChem CID:	76293599
Reduced:	SO5N8H17C18 (1)
Stoich.:	AB5C8D17E18 (1)
Weight, g/mol:	421.163771
ΔH_f, kcal/mol:	-57.93
Dipole, Da:	4.37
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.867890
Charge, e:	0

Chem-info

IUPAC name:

[2-(2-methylmorpholin-4-yl)-2-oxoethyl] 2-[(4-oxo-4aH-quinazolin-2-yl)methyl]benzoate

Drug info:

PubChemData

Smile

CN1C2=NC=[N+](C2C(=O)N(C1=O)CC(=O)OCC3=NN=C4N3C5=C(C(=O)N4C)SC=C5)C

DOS

IR

Vibrations