Geometry & MOs

Info

ID:

433783

PubChem CID:

135173925

Reduced:

N6O11C43H48 (1)

Stoich.:

A6B11C43D48 (1)

Weight, g/mol:

872.302647

ΔHf, kcal/mol:

-302.29

Dipole, Da:

13.33

IP(EA), eV:

 -8.79(-1.65)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[2-[2-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]ethoxy]ethoxy]-N-(2-hydroxy-6-oxopiperidin-3-yl)-4-methoxy-3-methyl-2-methylidenepentanamide

Drug info:

PubChemData

Smile

C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C=C(C=C3)OCCOCCOCCOCCOCCOCCCN4C=C(C(=N4)C5=CC=NC=C5)C6=CC7=C(C=C6)/C(=N/O)/CC7

DOS

IR

Vibrations