Geometry & MOs

Info

ID:	171780
PubChem CID:	75426310
Reduced:	ON5H11C12 (1)
Stoich.:	AB5C11D12 (1)
Weight, g/mol:	324.077102
ΔH_f, kcal/mol:	96.13
Dipole, Da:	8.86
IP(EA), eV:	-9.73(-1.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-fluoro-2-[[5-(3-nitrophenyl)tetrazol-2-yl]methyl]benzonitrile

Drug info:

PubChemData

Smile

CC1=NN=NN1CC2=NC=C(O2)C3=CC=CC=C3

DOS

IR

Vibrations