Geometry & MOs

Info

ID:	40525
PubChem CID:	8144272
Reduced:	N3O3H18C22 (1)
Stoich.:	A3B3C18D22 (1)
Weight, g/mol:	371.126991
ΔH_f, kcal/mol:	22.87
Dipole, Da:	7.13
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.287274
Charge, e:	0

Chem-info

IUPAC name:

2-[[[(S)-furan-2-yl(phenyl)methyl]amino]methyl]-1H-[1]benzofuro[3,2-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)[C@@H](C2=CC=CO2)[NH2+]CC3=NC(=O)C4=C(N3)C5=CC=CC=C5O4

DOS

IR

Vibrations