Geometry & MOs

Info

ID:

425188

PubChem CID:

135125463

Reduced:

ClN2O4H23C24 (1)

Stoich.:

AB2C4D23E24 (1)

Weight, g/mol:

581.156927

ΔHf, kcal/mol:

-122.45

Dipole, Da:

4.47

IP(EA), eV:

 -8.93(-1.05)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4aR,7aS)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-[5-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]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

CCOC(=O)N1CCC2(CC1)OCC3=C(O2)C=CC(=C3)C4=C(C5=C(C=CC=N5)C=C4)Cl

DOS

IR

Vibrations