Geometry & MOs

Info

ID:

433131

PubChem CID:

135173268

Reduced:

O6N8C47H52 (1)

Stoich.:

A6B8C47D52 (1)

Weight, g/mol:

424.145678

ΔHf, kcal/mol:

-147.48

Dipole, Da:

4.57

IP(EA), eV:

 -8.35(-0.84)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[1-(1,3-dihydroisoindol-2-yl)ethyl]-5-[[4-(methylsulfonimidoyl)phenyl]methoxy]pyran-4-one

Drug info:

PubChemData

Smile

C[C@H]1CC[C@H](N1C(=O)[C@H](C(C)C)NCOC)C2=NC3=C(N2)C=CC4=CC5=C(C=C43)OCC6=C5C=CC(=C6)C7=CN=C(N7)[C@@H]8CCCN8C(=O)[C@@H](C9=CC=CC=C9)NC(=O)OC

DOS

IR

Vibrations