Geometry & MOs

Info

ID:	134590
PubChem CID:	51718795
Reduced:	ClN3O3C16H19 (1)
Stoich.:	AB3C3D16E19 (1)
Weight, g/mol:	276.03476
ΔH_f, kcal/mol:	-90.65
Dipole, Da:	8.0
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.781507
Charge, e:	1

Chem-info

IUPAC name:

(5-bromo-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl-dimethylazanium

Drug info:

PubChemData

Smile

CN1C(=C(C(=O)N(C1=O)C)C(=O)C2=CC=CC=C2Cl)C[NH+](C)C

DOS

IR

Vibrations