Geometry & MOs

Info

ID:

433498

PubChem CID:

135173635

Reduced:

S2F3N8O14C65H73 (1)

Stoich.:

A2B3C8D14E65F73 (1)

Weight, g/mol:

726.243812

ΔHf, kcal/mol:

-556.59

Dipole, Da:

4.82

IP(EA), eV:

 -8.72(-0.82)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[4-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]phenoxy]ethoxy]ethoxy]isoindole-1,3-dione

Drug info:

PubChemData

Smile

CC1=C(SC=N1)C2=CC(=C(C=C2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)C)N4CC5=CC=CC=C5C4=O)O)OCCOCCOCCOCCOCCOCCOC6=CC=C(C=C6)C7=CC8=C(NC=C8C(=O)C9=C(C=CC(=C9F)NS(=O)(=O)N1CC[C@H](C1)F)F)N=C7

DOS

IR

Vibrations