Geometry & MOs

Info

ID:

231048

PubChem CID:

87572519

Reduced:

SiO8C86H134 (1)

Stoich.:

AB8C86D134 (1)

Weight, g/mol:

563.281778

ΔHf, kcal/mol:

-468.76

Dipole, Da:

5.23

IP(EA), eV:

 -8.94(-0.16)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[2-[4-(dimethylamino)phenyl]azepan-1-yl]-2-[piperidin-2-yl(sulfonyl)methoxy]ethanone;naphthalene

Drug info:

PubChemData

Smile

C[C@@H](CCC[C@H](C)CCCC(C)C)CCC[C@H](C)CCOC[C@@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[Si](C2=CC=CC=C2)(C3=CC=CC=C3)C(C)(C)C)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6)OCC[C@@H](C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C

DOS

IR

Vibrations