Geometry & MOs

Info

ID:	41571
PubChem CID:	8146353
Reduced:	FN3O3C21H21 (1)
Stoich.:	AB3C3D21E21 (1)
Weight, g/mol:	381.14887
ΔH_f, kcal/mol:	-45.86
Dipole, Da:	7.67
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.809699
Charge, e:	0

Chem-info

IUPAC name:

2-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]-1H-[1]benzofuro[3,2-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations