Geometry & MOs

Info

ID:

17116

PubChem CID:

484578

Reduced:

SN3O3C29H41 (1)

Stoich.:

AB3C3D29E41 (1)

Weight, g/mol:

511.286863

ΔHf, kcal/mol:

-115.56

Dipole, Da:

10.11

IP(EA), eV:

 -8.72(-0.52)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2,6-dimethylphenyl)-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-(4-methylsulfonylphenyl)ethyl]piperazin-1-yl]piperidin-1-yl]methanone

Drug info:

PubChemData

Smile

C[C@H]1CN(CCN1[C@@H](C)C2=CC=C(C=C2)S(=O)(=O)C)C3(CCN(CC3)C(=O)C4=C(C=CC=C4C)C)C

DOS

IR

Vibrations