Geometry & MOs

Info

ID:

425489

PubChem CID:

135126523

Reduced:

O5H18C19 (1)

Stoich.:

A5B18C19 (1)

Weight, g/mol:

537.155864

ΔHf, kcal/mol:

-155.49

Dipole, Da:

3.87

IP(EA), eV:

 -9.02(-0.76)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4aR,7aS)-7a-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1O)C)C2=CC(=O)C3=C(O2)C=C(C=C3OC)OC

DOS

IR

Vibrations