Geometry & MOs

Info

ID:	39988
PubChem CID:	8143354
Reduced:	O2N3C23H28 (1)
Stoich.:	A2B3C23D28 (1)
Weight, g/mol:	354.10093
ΔH_f, kcal/mol:	-20.78
Dipole, Da:	2.7
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.757906
Charge, e:	1

Chem-info

IUPAC name:

[(1R)-1-(2-chlorophenyl)ethyl]-[(4-oxo-1H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]azanium

Drug info:

PubChemData

Smile

CC[C@H]1CCCC[NH+]1CN2C(=O)C(NC2=O)(C3=CC=CC=C3)C4=CC=CC=C4

DOS

IR

Vibrations