Geometry & MOs

Info

ID:

139728

PubChem CID:

52585922

Reduced:

ClO2N4C26H34 (1)

Stoich.:

AB2C4D26E34 (1)

Weight, g/mol:

468.229204

ΔHf, kcal/mol:

-20.92

Dipole, Da:

7.08

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.027660

Charge, e:

 0

Chem-info

IUPAC name:

(Z)-N-[(2R)-2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-cyano-3-[1-[(2R)-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)[NH+]3CCCC3

DOS

IR

Vibrations