Geometry & MOs

Info

ID:

227341

PubChem CID:

87561371

Reduced:

O2F3N6C24H29 (1)

Stoich.:

A2B3C6D24E29 (1)

Weight, g/mol:

490.242051

ΔHf, kcal/mol:

-141.3

Dipole, Da:

1.49

IP(EA), eV:

 -8.52(-0.66)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(2R,5aR,6S,7R,8aS)-6-[[dimethyl(2-methylpropyl)silyl]oxymethyl]-7-(oxan-2-yloxy)-3,5a,6,7,8,8a-hexahydro-2H-cyclopenta[b]oxepin-2-yl]ethanesulfonic acid

Drug info:

PubChemData

Smile

C1CN(CCC1CNCC(F)F)C2=NC(=NC3=C2OC=C3)NC4=CC(=C(C=C4)N5CCOCC5)F

DOS

IR

Vibrations