Geometry & MOs

Info

ID:

161455

PubChem CID:

57391719

Reduced:

N9O10C60H79 (1)

Stoich.:

A9B10C60D79 (1)

Weight, g/mol:

672.262697

ΔHf, kcal/mol:

-345.19

Dipole, Da:

8.17

IP(EA), eV:

 -8.78(-1.23)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-ethyl-2-(4-methylsulfonylphenyl)-N-[1-[(3S)-3-phenyl-3-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]propyl]piperidin-4-yl]acetamide

Drug info:

PubChemData

Smile

CCCCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)N[C@H]4CCCNC(=O)[C@@H]5C[C@@H](CN5C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]6CCCN6C(=O)[C@@H](NC4=O)[C@@H](C)O)CCC7=CC=C(C=C7)O)CCCN)N

DOS

IR

Vibrations