Geometry & MOs

Info

ID:	192346
PubChem CID:	78258553
Reduced:	N4O5C20H27 (1)
Stoich.:	A4B5C20D27 (1)
Weight, g/mol:	414.166511
ΔH_f, kcal/mol:	-175.37
Dipole, Da:	5.95
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.756305
Charge, e:	1

Chem-info

IUPAC name:

[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxo-5H-pyrimidin-3-ium-5-yl]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate

Drug info:

PubChemData

Smile

CC(C)C[N+]1=C(C(C(=O)N(C1=O)C)C(=O)COC(=O)C2=CC=C(C=C2)N(C)C)N

DOS

IR

Vibrations