Geometry & MOs

Info

ID:	178278
PubChem CID:	76307726
Reduced:	N3O7C18H22 (1)
Stoich.:	A3B7C18D22 (1)
Weight, g/mol:	485.189706
ΔH_f, kcal/mol:	-248.32
Dipole, Da:	6.63
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.764875
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] 2-[[2-(tetrazol-1-yl)acetyl]amino]benzoate

Drug info:

PubChemData

Smile

CN1C(=O)C(C(=[N+](C1=O)C)N)C(=O)COC(=O)CCC2=CC(=C(C=C2)OC)O

DOS

IR

Vibrations