Geometry & MOs

Info

ID:

425224

PubChem CID:

135125570

Reduced:

ClSF2O2N4H17C18 (1)

Stoich.:

ABC2D2E4F17G18 (1)

Weight, g/mol:

557.182079

ΔHf, kcal/mol:

-96.32

Dipole, Da:

5.44

IP(EA), eV:

 -9.37(-1.21)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4aR,7aS)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(1-methoxypropan-2-yloxy)pyrazin-2-yl]ethenyl]phenyl]-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine

Drug info:

PubChemData

Smile

C[C@]1(CS(=O)(=O)N(C(=N1)N)C)C2=C(C=CC(=C2)/C=C(/C3=NC=C(C=C3)Cl)\F)F

DOS

IR

Vibrations