Geometry & MOs

Info

ID:	399379
PubChem CID:	135039967
Reduced:	NO3C16H17 (1)
Stoich.:	AB3C16D17 (1)
Weight, g/mol:	249.024652
ΔH_f, kcal/mol:	-99.57
Dipole, Da:	5.81
IP(EA), eV:	-10.32(-1.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4,5-dinitro-2,9,12-triaza-6-azonia-7-azanidatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene

Drug info:

PubChemData

Smile

CCOC(=O)C1=CC(=CC2=C1CC(CC2=O)(C)C)C#N

DOS

IR

Vibrations