Geometry & MOs

Info

ID:

139729

PubChem CID:

52585923

Reduced:

ClO2N4C26H33 (1)

Stoich.:

AB2C4D26E33 (1)

Weight, g/mol:

469.237029

ΔHf, kcal/mol:

-30.18

Dipole, Da:

6.17

IP(EA), eV:

 -8.49(-0.46)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

(Z)-N-[(2S)-2-(3-chlorophenyl)-2-pyrrolidin-1-ium-1-ylethyl]-2-cyano-3-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enamide

Drug info:

PubChemData

Smile

CC1=CC(=C(N1[C@H](C)COC)C)/C=C(/C#N)\C(=O)NC[C@@H](C2=CC(=CC=C2)Cl)N3CCCC3

DOS

IR

Vibrations