Geometry & MOs

Info

ID:

433451

PubChem CID:

135173588

Reduced:

N7O11C45H53 (1)

Stoich.:

A7B11C45D53 (1)

Weight, g/mol:

917.316444

ΔHf, kcal/mol:

-307.78

Dipole, Da:

7.67

IP(EA), eV:

 -8.89(-1.58)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[2-[[5-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazin-1-yl]-5-oxopentanoyl]amino]acetyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C(=CC=C3)NCCOCCOCCOCCOCCOCCOCCCN4C=C(C(=N4)C5=CC=NC=C5)C6=CC7=C(C=C6)/C(=N/O)/CC7

DOS

IR

Vibrations