Geometry & MOs

Info

ID:

440042

PubChem CID:

135229927

Reduced:

NOH51C83 (1)

Stoich.:

ABC51D83 (1)

Weight, g/mol:

496.195379

ΔHf, kcal/mol:

330.32

Dipole, Da:

0.93

IP(EA), eV:

 -8.07(-0.66)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[(2-chloro-3,6-difluorophenyl)methyl]-3-[4-[1-(4-methylpiperazin-1-yl)ethenyl]phenyl]-7,8-dihydro-6H-pyrazino[2,3-b]pyrazine

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2(C3=C(C4=CC=CC=C42)C(=CC=C3)N(C5=CC6=C(C=C5)C7=CC=CC=C7C68C9=C(C1=CC=CC=C1C=C9)OC1=C8C=CC2=CC=CC=C21)C1=CC=CC2=C1C1=CC=CC=C1C21C2=CC=CC=C2C2=CC=CC=C12)C1=CC=CC=C1

DOS

IR

Vibrations