Geometry & MOs

Info

ID:

133857

PubChem CID:

51601683

Reduced:

FON4C26H32 (1)

Stoich.:

ABC4D26E32 (1)

Weight, g/mol:

462.022325

ΔHf, kcal/mol:

15.52

Dipole, Da:

6.24

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.963856

Charge, e:

 0

Chem-info

IUPAC name:

2-[[(4S,5E)-4-(4-chlorophenyl)-3-cyano-5-[hydroxy(methoxy)methylidene]-6-oxo-1,4-dihydropyridin-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)F)CN2CCC[C@]3(C2)CC[NH+](C3)CC4=CC=CN4C5=CN=CC=C5

DOS

IR

Vibrations