Geometry & MOs

Info

ID:	41868
PubChem CID:	8147465
Reduced:	ClNO4H13C22 (1)
Stoich.:	ABC4D13E22 (1)
Weight, g/mol:	416.184841
ΔH_f, kcal/mol:	-9.38
Dipole, Da:	13.96
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.911796
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]-1H-[1]benzofuro[3,2-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2(C(=O)C3=CC=CC=C3C2=O)NC4=CC(=C(C=C4)Cl)C(=O)[O-]

DOS

IR

Vibrations