Geometry & MOs

Info

ID:

134667

PubChem CID:

51737362

Reduced:

SN2O3C20H28 (1)

Stoich.:

AB2C3D20E28 (1)

Weight, g/mol:

439.259683

ΔHf, kcal/mol:

-102.4

Dipole, Da:

6.36

IP(EA), eV:

 -9.42(-0.57)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N-[(1S)-1-(4-methoxyphenyl)-2-methylpropyl]acetamide

Drug info:

PubChemData

Smile

C[C@@H]1C[C@@H]1C(=O)NC2=CC=C(C=C2)S(=O)(=O)N[C@@H](C)[C@@H]3C[C@@H]4CC[C@H]3C4

DOS

IR

Vibrations