Geometry & MOs

Info

ID:

49616

PubChem CID:

11533366

Reduced:

BrNH11C12 (2)

Stoich.:

ABC11D12 (2)

Weight, g/mol:

498.281776

ΔHf, kcal/mol:

98.39

Dipole, Da:

0.43

IP(EA), eV:

 -8.6(-1.89)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1S,3S)-1-(2-hydroxypropan-2-yl)-3-[(3-methyloxan-4-yl)amino]cyclopentyl]-[4-[6-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]methanone

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=C[N+](=CC=C2)CC[N+]3=CC=CC(=C3)C4=CC=CC=C4.[Br-].[Br-]

DOS

IR

Vibrations