Geometry & MOs

Info

ID:

433465

PubChem CID:

135173602

Reduced:

SO5N6C46H48 (1)

Stoich.:

AB5C6D46E48 (1)

Weight, g/mol:

452.140593

ΔHf, kcal/mol:

-81.42

Dipole, Da:

7.16

IP(EA), eV:

 -8.5(-0.98)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]-N-[dimethyl(oxo)-lambda6-sulfanylidene]benzamide

Drug info:

PubChemData

Smile

CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)C3CCCN3C(=O)[C@H](C(C)(C)C)NC(=O)CCCOC4=CC=C(C=C4)C5=CC6=C(NC=C6C(=O)C7=CC=CC=C7)N=C5

DOS

IR

Vibrations