Geometry & MOs

Info

ID:

433443

PubChem CID:

135173580

Reduced:

SN8O9C50H62 (1)

Stoich.:

AB8C9D50E62 (1)

Weight, g/mol:

691.275447

ΔHf, kcal/mol:

-226.17

Dipole, Da:

5.88

IP(EA), eV:

 -8.9(-0.78)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[3-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]propoxy]ethoxy]ethylamino]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)C)NC(=O)COCCOCCOCCOCCCN4C=C(C(=N4)C5=CC=NC=C5)C6=CC7=C(C=C6)/C(=N/O)/CC7)O

DOS

IR

Vibrations