Geometry & MOs

Info

ID:

433447

PubChem CID:

135173584

Reduced:

SN8O11C59H70 (1)

Stoich.:

AB8C11D59E70 (1)

Weight, g/mol:

707.286544

ΔHf, kcal/mol:

-226.2

Dipole, Da:

8.32

IP(EA), eV:

 -8.88(-0.9)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[4-[[4-[4-[3-[2,6-difluoro-3-[(3-fluoropyrrolidin-1-yl)sulfanylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid

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)OCCOCCOCCOCCOCCOCCCN6C=C(C(=N6)C7=CC=NC=C7)C8=CC9=C(C=C8)/C(=N/O)/CC9

DOS

IR

Vibrations