Geometry & MOs

Info

ID:

379743

PubChem CID:

134463579

Reduced:

N2S4F12H72C77 (1)

Stoich.:

A2B4C12D72E77 (1)

Weight, g/mol:

328.080769

ΔHf, kcal/mol:

-501.46

Dipole, Da:

2.92

IP(EA), eV:

 -7.78(-0.8)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2E)-3-(3,4-dimethoxy-5-nitrophenyl)-3-oxo-2-(1H-pyrazin-2-ylidene)propanenitrile

Drug info:

PubChemData

Smile

CCCCCCCCC1(C2=C(C=CC(=C2)N(C3=CC=C(C=C3)C4=CC=C(S4)CC(F)(F)F)C5=CC=C(C=C5)C6=CC=C(S6)CC(F)(F)F)C7=C1C=C(C=C7)N(C8=CC=C(C=C8)C9=CC=C(S9)CC(F)(F)F)C1=CC=C(C=C1)C1=CC=C(S1)CC(F)(F)F)CCCCCCCC

DOS

IR

Vibrations