Geometry & MOs

Info

ID:

133519

PubChem CID:

51538751

Reduced:

FON4C31H40 (1)

Stoich.:

ABC4D31E40 (1)

Weight, g/mol:

512.267995

ΔHf, kcal/mol:

-1.54

Dipole, Da:

3.15

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.076962

Charge, e:

 1

Chem-info

IUPAC name:

methyl 3-[(3S,4R)-1-[(Z)-2-chloro-3-phenylprop-2-enyl]-4-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]piperidin-3-yl]propanoate

Drug info:

PubChemData

Smile

C[NH+](C)[C@@H]1CCN(C[C@@H]1CCC(=O)N2CCN(CC2)C3=CC=CC=C3F)CC4=CC5=CC=CC=C5C=C4

DOS

IR

Vibrations