Geometry & MOs

Info

ID:

425215

PubChem CID:

135125545

Reduced:

SF2O3N5C26H27 (1)

Stoich.:

AB2C3D5E26F27 (1)

Weight, g/mol:

499.148967

ΔHf, kcal/mol:

-92.56

Dipole, Da:

3.85

IP(EA), eV:

 -9.14(-1.16)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl (4aR,7aS)-2-amino-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

CC(C)(C)OC(=O)N1C[C@H]2CSC(=N[C@]2(C1)C3=C(C=CC(=C3)/C=C(/C4=CN=C(C=N4)OCC#C)\F)F)N

DOS

IR

Vibrations