Geometry & MOs

Info

ID:	39968
PubChem CID:	8143301
Reduced:	BrO2N3H17C19 (1)
Stoich.:	AB2C3D17E19 (1)
Weight, g/mol:	397.04259
ΔH_f, kcal/mol:	44.24
Dipole, Da:	9.11
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.791600
Charge, e:	0

Chem-info

IUPAC name:

2-[[(4-bromophenyl)methyl-methylamino]methyl]-1H-[1]benzofuro[3,2-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

C[NH+](CC1=CC=C(C=C1)Br)CC2=NC(=O)C3=C(N2)C4=CC=CC=C4O3

DOS

IR

Vibrations