Geometry & MOs

Info

ID:	79694
PubChem CID:	49830009
Reduced:	N7C23H26 (1)
Stoich.:	A7B23C26 (1)
Weight, g/mol:	400.187246
ΔH_f, kcal/mol:	125.74
Dipole, Da:	1.5
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.791240
Charge, e:	1

Chem-info

IUPAC name:

[5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-[(4-methoxyphenyl)methyl]-methylazanium

Drug info:

PubChemData

Smile

C1CC(CC=C1)C2NC3=NCN(CN3C4=[N+]2C5=CC=CC=C5N4)CC6=CC=CC=N6

DOS

IR

Vibrations