Geometry & MOs

Info

ID:	192482
PubChem CID:	78274365
Reduced:	O4N5C21H36 (1)
Stoich.:	A4B5C21D36 (1)
Weight, g/mol:	463.165131
ΔH_f, kcal/mol:	-182.85
Dipole, Da:	3.79
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754475
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] 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate

Drug info:

PubChemData

Smile

CCCC[N+]1=C(C(C(=O)N(C1=O)CC(=O)N2C(CCCC2C)C)N3CCOCC3)N

DOS

IR

Vibrations