Geometry & MOs

Info

ID:

309793

PubChem CID:

126559017

Reduced:

N3O5C46H65 (1)

Stoich.:

A3B5C46D65 (1)

Weight, g/mol:

502.188606

ΔHf, kcal/mol:

-255.79

Dipole, Da:

6.17

IP(EA), eV:

 -8.84(-0.3)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(Z)-3-[[5-[[(E)-2-(2,4-dimethoxyphenyl)ethenyl]sulfonylmethyl]-2-methoxypyridin-3-yl]amino]-1-piperazin-1-ylprop-2-en-1-one

Drug info:

PubChemData

Smile

CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)CC(C)(C)C(=O)O)C)C(=O)NCC6=NC=C(N6)C7=CC=CC=C7

DOS

IR

Vibrations