Geometry & MOs

Info

ID:

439530

PubChem CID:

135229306

Reduced:

F2O4N18C39H46 (1)

Stoich.:

A2B4C18D39E46 (1)

Weight, g/mol:

388.356597

ΔHf, kcal/mol:

53.89

Dipole, Da:

6.68

IP(EA), eV:

 -8.1(-0.72)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-(cyclohexylmethyl)-4-propan-2-yl-2-[2-(4-prop-2-ynylpiperazin-1-yl)propyl]piperazine

Drug info:

PubChemData

Smile

CN1C=C(C(=N1)OC)NC2=NC(=NN3C2=NC=C3CC/C=C\C(=O)NC4CN(CC4F)C5=NN6C(=CN=C6C(=N5)NC7=CN(N=C7OC)C)C8CC8)N9CC(C(C9)F)NC(=O)C=C

DOS

IR

Vibrations