Geometry & MOs

Info

ID:

433133

PubChem CID:

135173270

Reduced:

O7N9C49H55 (1)

Stoich.:

A7B9C49D55 (1)

Weight, g/mol:

452.140593

ΔHf, kcal/mol:

-181.31

Dipole, Da:

5.15

IP(EA), eV:

 -8.44(-0.85)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@H]1CC[C@H](N1C(=O)[C@H](C(C)C)N=C(N)OC)C2=NC3=C(N2)C=CC4=CC5=C(C=C43)OCC6=C5C=CC(=C6)C7=CN=C(N7)[C@@H]8C[C@@H](CN8C(=O)[C@@H](C9=CC=CC=C9)NC(=O)OC)COC

DOS

IR

Vibrations