Geometry & MOs

Info

ID:	41756
PubChem CID:	8147038
Reduced:	FSO2N3H19C21 (1)
Stoich.:	ABC2D3E19F21 (1)
Weight, g/mol:	363.138305
ΔH_f, kcal/mol:	10.55
Dipole, Da:	8.58
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.807779
Charge, e:	0

Chem-info

IUPAC name:

2-[[cyclopropyl-[(2-fluorophenyl)methyl]amino]methyl]-1H-[1]benzofuro[3,2-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

C1CC1[NH+](CC2=CC=CC=C2F)CC3=NC4=C(C(=CS4)C5=CC=CO5)C(=O)N3

DOS

IR

Vibrations