Geometry & MOs

Info

ID:	193779
PubChem CID:	78434631
Reduced:	NO2H8C12 (1)
Stoich.:	AB2C8D12 (1)
Weight, g/mol:	396.089519
ΔH_f, kcal/mol:	35.82
Dipole, Da:	4.72
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.915305
Charge, e:	1

Chem-info

IUPAC name:

2-[3-[3,5-bis(trifluoromethyl)phenyl]-5-nitrotriazol-4-yl]ethenyl-dimethylazanium

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C=C(C=N2)C=CC(=O)[O-]

DOS

IR

Vibrations