Geometry & MOs

Info

ID:

433398

PubChem CID:

135173535

Reduced:

SN7O7C48H61 (1)

Stoich.:

AB7C7D48E61 (1)

Weight, g/mol:

786.280198

ΔHf, kcal/mol:

-155.65

Dipole, Da:

10.42

IP(EA), eV:

 -8.64(-0.51)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(=C(C1=CCC(C=C1)CNC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](C(C)(C)C)NC(=O)COCCOCCCN3C=C(C(=N3)C4=CC=NC=C4)C5=CC6=C(C=C5)/C(=N/O)/CC6)O)SC=C)C

DOS

IR

Vibrations