Geometry & MOs

Info

ID:

425498

PubChem CID:

135126552

Reduced:

N4O5C12H18 (1)

Stoich.:

A4B5C12D18 (1)

Weight, g/mol:

529.195917

ΔHf, kcal/mol:

-173.21

Dipole, Da:

7.23

IP(EA), eV:

 -10.09(-2.23)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)C(C(=O)O)N(C(=O)CC(N)N)N1C(=O)C=CC1=O

DOS

IR

Vibrations