Geometry & MOs

Info

ID:	173908
PubChem CID:	75696964
Reduced:	N3C12H16 (1)
Stoich.:	A3B12C16 (1)
Weight, g/mol:	497.93345
ΔH_f, kcal/mol:	70.32
Dipole, Da:	7.44
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754145
Charge, e:	-1

Chem-info

IUPAC name:

6-bromo-2-[3-bromo-4-propanoyloxy-5-(propanoyloxymethyl)oxolan-2-yl]-3-oxo-1,2,4-triazin-5-olate

Drug info:

PubChemData

Smile

C1CC(C[NH2+]C1)N2C=NC3=CC=CC=C32

DOS

IR

Vibrations