Geometry & MOs

Info

ID:	84532
PubChem CID:	49867362
Reduced:	NO2C13H14 (1)
Stoich.:	AB2C13D14 (1)
Weight, g/mol:	355.041681
ΔH_f, kcal/mol:	-33.83
Dipole, Da:	6.34
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.034025
Charge, e:	0

Chem-info

IUPAC name:

[(2R,3S,5R)-3-hydroxy-5-[(5R)-5-nitro-2,4-dioxo-1,3-diazinan-1-yl]oxolan-2-yl]methyl dihydrogen phosphate

Drug info:

PubChemData

Smile

C1=CC=C2C=C(C=CC2=C1)C[C@@H](C(=O)O)[NH3+]

DOS

IR

Vibrations