Geometry & MOs

Info

ID:

426391

PubChem CID:

135143787

Reduced:

ON4H30C45 (1)

Stoich.:

AB4C30D45 (1)

Weight, g/mol:

937.246313

ΔHf, kcal/mol:

207.55

Dipole, Da:

1.74

IP(EA), eV:

 -8.73(-1.21)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3R)-3-[5-[(Z)-2-[5-[4-[(3R)-5-amino-3-[2,3-difluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-6-yl]but-2-ynoxy]pyrazin-2-yl]-2-fluoroethenyl]-2-fluoropyridin-3-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

Drug info:

PubChemData

Smile

C1CC(=CC=C1)C2=CC=C(C=C2)C3=CC4=C(C=C3)C5=CC=CC=C5N4C6=NC(=NC(=N6)C7=C8C9=CC=CC=C9OC8=CC=C7)C1=CC=CC=C1

DOS

IR

Vibrations