Geometry & MOs

Info

ID:

439782

PubChem CID:

135229602

Reduced:

NOSH43C66 (1)

Stoich.:

ABCD43E66 (1)

Weight, g/mol:

396.115317

ΔHf, kcal/mol:

222.98

Dipole, Da:

2.13

IP(EA), eV:

 -8.04(-0.71)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[5-[[2-chloro-3-(fluoromethyl)phenyl]methyl]-7,8-dihydro-6H-pyrazino[2,3-b]pyrazin-3-yl]benzaldehyde

Drug info:

PubChemData

Smile

CC1(C2=CC=CC=C2C3=C1C=C(C=C3)N(C4=CC=C(C=C4)C5=C6C7=CC=CC=C7C8(C6=CC=C5)C9=C(C1=CC=CC=C1C=C9)OC1=C8C=CC2=CC=CC=C21)C1=CC2=C(C=C1)C1=CC=CC=C1S2)C

DOS

IR

Vibrations