Geometry & MOs

Info

ID:

81617

PubChem CID:

49854928

Reduced:

N3O6C42H55 (1)

Stoich.:

A3B6C42D55 (1)

Weight, g/mol:

675.403607

ΔHf, kcal/mol:

-224.2

Dipole, Da:

7.68

IP(EA), eV:

 -8.41(-0.38)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl (9E,12E,15E)-octadeca-9,12,15-trienoate

Drug info:

PubChemData

Smile

CCCCCCCCCCCCCC(=O)OC(C(=O)OCC)N1C2=C(C(=CC=C2)N3CCN(CC3)CC4=CC(=CC=C4)C5=CC=CC=C5)OC1=O

DOS

IR

Vibrations