Geometry & MOs

Info

ID:

425394

PubChem CID:

135126182

Reduced:

SO3N4C16H18 (1)

Stoich.:

AB3C4D16E18 (1)

Weight, g/mol:

483.154052

ΔHf, kcal/mol:

-68.36

Dipole, Da:

9.36

IP(EA), eV:

 -8.99(-0.56)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[(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]thiazin-6-yl]propan-1-one

Drug info:

PubChemData

Smile

C1C[C@H](N(C1)S(=O)(=O)C2=CC=C(C=C2)N)C(=O)NC3=CC=CC=N3

DOS

IR

Vibrations