Geometry & MOs

Info

ID:

320569

PubChem CID:

126661785

Reduced:

S4N9O19C69H102 (1)

Stoich.:

A4B9C19D69E102 (1)

Weight, g/mol:

316.157563

ΔHf, kcal/mol:

-818.16

Dipole, Da:

7.74

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.579930

Charge, e:

 0

Chem-info

IUPAC name:

4-methyl-3-[(1E)-1-(2-oxopiperidin-3-ylidene)ethyl]-5-phenylbenzonitrile

Drug info:

PubChemData

Smile

CC\1(C2=C(C=CC(=C2)S(=O)(=O)O)N(/C1=C\C=C\C3=C4C=C5CCC[N+]6=C5C(=C4OC(=C3)C(C)(C)C)CCC6)CCCS(=O)(=O)O)CCCC(=O)NCCOCCOCCNC(=O)COCCOCCNC(=O)[C@H](CS)NC(=O)COCCOCCNC(=O)CCCC[C@H]7C8C(CS7)NC(=O)N8

DOS

IR

Vibrations