Geometry & MOs

Info

ID:

433781

PubChem CID:

135173923

Reduced:

S2F3N8O13C58H69 (1)

Stoich.:

A2B3C8D13E58F69 (1)

Weight, g/mol:

860.208747

ΔHf, kcal/mol:

-554.04

Dipole, Da:

12.28

IP(EA), eV:

 -8.66(-0.87)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3R)-N-[3-[5-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide

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)COCCOCCOCCOCCOCCOC4=CC=C(C=C4)C5=CC6=C(NC=C6C(=O)C7=C(C=CC(=C7F)NS(=O)(=O)N8CC[C@H](C8)F)F)N=C5)O

DOS

IR

Vibrations