Geometry & MOs

Info

ID:

425407

PubChem CID:

135126208

Reduced:

OSF5N7H20C24 (1)

Stoich.:

ABC5D7E20F24 (1)

Weight, g/mol:

631.206482

ΔHf, kcal/mol:

-121.02

Dipole, Da:

2.12

IP(EA), eV:

 -8.89(-1.33)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl (4aR,7aS)-2-benzamido-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylate

Drug info:

PubChemData

Smile

C1[C@H]2CSC(=N[C@]2(CN1C3=NC=C(C=N3)F)C4=C(C=CC(=C4)/C=C(/C5=CN=C(C=N5)OCC(F)F)\F)F)N

DOS

IR

Vibrations