Geometry & MOs

Info

ID:	164751
PubChem CID:	74446851
Reduced:	O3N8C24H27 (1)
Stoich.:	A3B8C24D27 (1)
Weight, g/mol:	460.170427
ΔH_f, kcal/mol:	109.32
Dipole, Da:	10.63
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.380788
Charge, e:	1

Chem-info

IUPAC name:

1-[(1-benzyltetrazol-5-yl)-(4-chlorophenyl)methyl]-4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-ium

Drug info:

PubChemData

Smile

COCCN1C(=NN=N1)C(C2=CC3=C(C=C2)N=CC=C3)[NH+]4CCN(CC4)C5=CC=C(C=C5)[N+](=O)[O-]

DOS

IR

Vibrations