Geometry & MOs

Info

ID:

88757

PubChem CID:

49956522

Reduced:

ClON3C28H29 (1)

Stoich.:

ABC3D28E29 (1)

Weight, g/mol:

121.016865

ΔHf, kcal/mol:

63.18

Dipole, Da:

5.66

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.750025

Charge, e:

 -1

Chem-info

IUPAC name:

pyrazolidin-3-one;chloride

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)CN2C(C3=C(CC(CC3=O)(C)C)NC4=C2N=CC=C4)C5=CC=CC=C5.[Cl-]

DOS

IR

Vibrations