Geometry & MOs

Info

ID:

134316

PubChem CID:

51679804

Reduced:

SN4O6C26H27 (1)

Stoich.:

AB4C6D26E27 (1)

Weight, g/mol:

381.254203

ΔHf, kcal/mol:

-141.86

Dipole, Da:

7.08

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.757683

Charge, e:

 1

Chem-info

IUPAC name:

[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)acetate

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)C2=NN([C@@H](C2)C3=CC=C(C=C3)OC)C4=NC(=O)[C@H](S4)CC(=O)N[C@@H](C)C(=O)[O-]

DOS

IR

Vibrations