Geometry & MOs

Info

ID:

14629

PubChem CID:

416401

Reduced:

ON2H17C18 (1)

Stoich.:

AB2C17D18 (1)

Weight, g/mol:

277.134088

ΔHf, kcal/mol:

72.17

Dipole, Da:

4.99

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.875781

Charge, e:

 1

Chem-info

IUPAC name:

2-(2-benzylpyrazol-2-ium-1-yl)-1-phenylethanone

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C[N+]2=CC=CN2CC(=O)C3=CC=CC=C3

DOS

IR

Vibrations