Geometry & MOs

Info

ID:

181752

PubChem CID:

76789081

Reduced:

O6N8C49H56 (1)

Stoich.:

A6B8C49D56 (1)

Weight, g/mol:

450.274324

ΔHf, kcal/mol:

-155.21

Dipole, Da:

7.66

IP(EA), eV:

 -9.05(-0.34)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-hydroxy-1-[2-[4-[1-(4-methylpiperazin-1-yl)-4-phenylbut-3-en-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanone

Drug info:

PubChemData

Smile

COC(=O)NC(CC1=CC=CC=C1)C(=O)N2CCCC2C3=NC=C(N3)C45CCC(CC4)(CC5)C6=CC=C(C=C6)C7=CN=C(N7)C8CCCN8C(=O)C(C9=CC=CC=C9)NC(=O)OC

DOS

IR

Vibrations