Geometry & MOs

Info

ID:	184043
PubChem CID:	77103835
Reduced:	BrO2N5C12H17 (1)
Stoich.:	AB2C5D12E17 (1)
Weight, g/mol:	298.107078
ΔH_f, kcal/mol:	-35.61
Dipole, Da:	2.33
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755731
Charge, e:	1

Chem-info

IUPAC name:

5-amino-3-[(4-chloro-2-ethyl-5-methylpyrazol-3-yl)methyl]-1-methyl-5H-pyrimidin-1-ium-2,4-dione

Drug info:

PubChemData

Smile

CCN1C(=C(C(=N1)C)Br)CN2C(=O)C(C=[N+](C2=O)C)N

DOS

IR

Vibrations