Geometry & MOs

Info

ID:	133782
PubChem CID:	51589082
Reduced:	ClON7C21H21 (1)
Stoich.:	ABC7D21E21 (1)
Weight, g/mol:	419.168343
ΔH_f, kcal/mol:	104.74
Dipole, Da:	9.6
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.081353
Charge, e:	1

Chem-info

IUPAC name:

bis[(4-fluorophenyl)methyl]-[(4-oxo-2-pyridin-3-yl-1H-pyrimidin-6-yl)methyl]azanium

Drug info:

PubChemData

Smile

C1C[NH+](CCC1C2=CC(=O)N=C(N2)C3=CN=CC=C3)CC4=CN=CC5=C(NN=C45)Cl

DOS

IR

Vibrations