Geometry & MOs

Info

ID:	40120
PubChem CID:	8143596
Reduced:	BrO2N3H19C20 (1)
Stoich.:	AB2C3D19E20 (1)
Weight, g/mol:	411.05824
ΔH_f, kcal/mol:	31.67
Dipole, Da:	6.93
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.769738
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC[C@@H](C1=CC=C(C=C1)Br)[NH2+]CC2=NC(=O)C3=C(N2)C4=CC=CC=C4O3

DOS

IR

Vibrations