Geometry & MOs

Info

ID:

85831

PubChem CID:

49879616

Reduced:

ClON3C9H13 (1)

Stoich.:

ABC3D9E13 (1)

Weight, g/mol:

423.158779

ΔHf, kcal/mol:

19.01

Dipole, Da:

2.93

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.750026

Charge, e:

 -1

Chem-info

IUPAC name:

4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-6-phenylpyrimidine;chloride

Drug info:

PubChemData

Smile

CC1=CC(=NC=N1)N2CCOCC2.[Cl-]

DOS

IR

Vibrations