Geometry & MOs

Info

ID:	183323
PubChem CID:	77007454
Reduced:	N3O6C10H12 (1)
Stoich.:	A3B6C10D12 (1)
Weight, g/mol:	272.032774
ΔH_f, kcal/mol:	-143.59
Dipole, Da:	7.7
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.758674
Charge, e:	0

Chem-info

IUPAC name:

1-[(5-aminothiadiazol-4-yl)methyl]-5-nitro-1,3-diazinane-2,4-dione

Drug info:

PubChemData

Smile

CC[N+]1=CC(C(=O)N(C1=O)CC=CC(=O)O)[N+](=O)[O-]

DOS

IR

Vibrations