Geometry & MOs

Info

ID:

88693

PubChem CID:

49956106

Reduced:

FNCl2H13C15 (1)

Stoich.:

ABC2D13E15 (1)

Weight, g/mol:

224.022679

ΔHf, kcal/mol:

-9.65

Dipole, Da:

1.25

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.045526

Charge, e:

 -1

Chem-info

IUPAC name:

3-pyridin-3-yl-1H-pyrazole-5-carboxylic acid;chloride

Drug info:

PubChemData

Smile

C1CN(C2=CC=CC=C21)CC3=C(C=C(C=C3)F)Cl.[Cl-]

DOS

IR

Vibrations