Geometry & MOs

Info

ID:

80133

PubChem CID:

49833175

Reduced:

BrO11C41H63 (1)

Stoich.:

AB11C41D63 (1)

Weight, g/mol:

426.231871

ΔHf, kcal/mol:

-422.97

Dipole, Da:

6.16

IP(EA), eV:

 -9.22(-0.16)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[(3S)-3-[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]cyclopentyl]-N-methyl-N-(oxetan-3-yl)benzamide

Drug info:

PubChemData

Smile

C[C@@H]1CC[C@H]2[C@H]([C@H](O[C@H]3[C@@]24[C@H]1CC[C@@](O3)(OO4)C)CC5COC6(OCC(C5O6)C[C@@H]7[C@@H]([C@@H]8CC[C@H]([C@H]9[C@]81[C@H](O7)O[C@](CC9)(OO1)C)C)C)CCCBr)C

DOS

IR

Vibrations