Geometry & MOs

Info

ID:	40930
PubChem CID:	8144973
Reduced:	N3O4C24H24 (1)
Stoich.:	A3B4C24D24 (1)
Weight, g/mol:	417.168856
ΔH_f, kcal/mol:	-39.51
Dipole, Da:	10.84
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.853859
Charge, e:	0

Chem-info

IUPAC name:

2-[[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-1H-[1]benzofuro[3,2-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

C1C[C@@H]([NH+](C1)CC2=NC(=O)C3=C(N2)C4=CC=CC=C4O3)C5=CC6=C(C=C5)OCCCO6

DOS

IR

Vibrations