Geometry & MOs

Info

ID:

433741

PubChem CID:

135173882

Reduced:

SF3N6O9H31C39 (1)

Stoich.:

AB3C6D9E31F39 (1)

Weight, g/mol:

673.285795

ΔHf, kcal/mol:

-362.13

Dipole, Da:

13.65

IP(EA), eV:

 -9.33(-1.52)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[2-[2-[4-[[1-[2,6-difluoro-3-(propylsulfinylamino)phenyl]-3-(4,5-dihydropyrimidin-5-yl)pyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]ethoxy]ethoxy]acetic acid

Drug info:

PubChemData

Smile

C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C=C(C=C3)OCCOC4=CC=C(C=C4)C5=CC6=C(NC=C6C(=O)C7=C(C=CC(=C7F)NS(=O)(=O)N8CCC(C8)F)F)N=C5

DOS

IR

Vibrations