Geometry & MOs

Info

ID:

180688

PubChem CID:

76668996

Reduced:

Cl2F2N5H20C22 (1)

Stoich.:

A2B2C5D20E22 (1)

Weight, g/mol:

428.145355

ΔHf, kcal/mol:

7.73

Dipole, Da:

9.94

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.296729

Charge, e:

 1

Chem-info

IUPAC name:

3-[4-(4-chlorophenyl)imidazol-2-ylidene]-1-[(4,4-difluoropiperidin-1-ium-1-yl)methyl]-2H-imidazo[1,5-a]pyridine

Drug info:

PubChemData

Smile

C1C[NH+](CCC1(F)F)CC2=C3C=CC=CN3C(=C4N=CC(=N4)C5=C(C=C(C=C5)Cl)Cl)N2

DOS

IR

Vibrations