Geometry & MOs

Info

ID:

136599

PubChem CID:

52071853

Reduced:

N4O5C30H37 (1)

Stoich.:

A4B5C30D37 (1)

Weight, g/mol:

532.26857

ΔHf, kcal/mol:

-94.17

Dipole, Da:

7.42

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.010062

Charge, e:

 0

Chem-info

IUPAC name:

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[[2-(2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]methanone

Drug info:

PubChemData

Smile

CC1=C(N=C(O1)C2=CC=CC=C2OC)C[NH+]3CCC(CC3)C(=O)N4CCN(CC4)CC5=CC6=C(C=C5)OCO6

DOS

IR

Vibrations