Geometry & MOs

Info

ID:	40294
PubChem CID:	8143888
Reduced:	NO3C17H22 (1)
Stoich.:	AB3C17D22 (1)
Weight, g/mol:	355.113233
ΔH_f, kcal/mol:	-106.62
Dipole, Da:	9.65
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.913810
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC1=CC2=C(C(=C1O)C[NH+]3CCCC3)OC(=O)C=C2C

DOS

IR

Vibrations