Geometry & MOs

Info

ID:	39971
PubChem CID:	8143308
Reduced:	N2O2H15C16 (1)
Stoich.:	A2B2C15D16 (1)
Weight, g/mol:	404.184841
ΔH_f, kcal/mol:	39.74
Dipole, Da:	5.08
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.777665
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-1H-[1]benzofuro[3,2-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)/C(=N\NC2=CC=CC=C2)/CCC(=O)[O-]

DOS

IR

Vibrations