Geometry & MOs

Info

ID:

308111

PubChem CID:

125317003

Reduced:

NO4C22H33 (1)

Stoich.:

AB4C22D33 (1)

Weight, g/mol:

520.290135

ΔHf, kcal/mol:

-192.12

Dipole, Da:

6.32

IP(EA), eV:

 -8.93(1.08)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,3aR,5R,8aR,9aS)-3-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one

Drug info:

PubChemData

Smile

C[C@]12CCCC(=C)[C@H]1C[C@H]3[C@H](C2)OC(=O)[C@@H]3CN4CCC5(CC4)OCCO5

DOS

IR

Vibrations