Geometry & MOs

Info

ID:

425214

PubChem CID:

135125539

Reduced:

SF2O2N5C21H21 (1)

Stoich.:

AB2C2D5E21F21 (1)

Weight, g/mol:

527.180267

ΔHf, kcal/mol:

-36.16

Dipole, Da:

2.76

IP(EA), eV:

 -9.01(-1.38)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl (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

CC1(C2(CC2)S(N(C(=N1)N)C)(O)O)C3=C(C=CC(=C3)C=C(C4=NC=C(C=C4)C#N)F)F

DOS

IR

Vibrations