Geometry & MOs

Info

ID:

326092

PubChem CID:

126686442

Reduced:

N2F3O3C28H33 (1)

Stoich.:

A2B3C3D28E33 (1)

Weight, g/mol:

601.160675

ΔHf, kcal/mol:

-211.55

Dipole, Da:

6.2

IP(EA), eV:

 -9.27(-0.53)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(8aS)-8a-methyl-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-N-(2-thiophen-3-ylpyridin-1-ium-3-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide;2,2,2-trifluoroacetate

Drug info:

PubChemData

Smile

CCC1=C(C=CC(=C1)/C=N/OCC2=CC(=C(C=C2)C3CCCCC3)C(F)(F)F)CN4CC(C4)C(=O)O

DOS

IR

Vibrations