Geometry & MOs

Info

ID:	54798
PubChem CID:	17389297
Reduced:	ClN4O4H15C20 (1)
Stoich.:	AB4C4D15E20 (1)
Weight, g/mol:	316.092003
ΔH_f, kcal/mol:	40.41
Dipole, Da:	12.37
IP(EA), eV:	-8.99(-1.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-nitro-N'-[(Z)-(6-oxo-5-prop-2-enylcyclohexa-2,4-dien-1-ylidene)methyl]-1H-1,2,4-triazole-5-carbohydrazide

Drug info:

PubChemData

Smile

C1CC1C2=NC3=CC=CC=C3C(=C2)C(=O)NN/C=C\4/C=C(C=C(C4=O)[N+](=O)[O-])Cl

DOS

IR

Vibrations