Geometry & MOs

Info

ID:	139727
PubChem CID:	52585752
Reduced:	ON2F6C16H21 (1)
Stoich.:	AB2C6D16E21 (1)
Weight, g/mol:	469.237029
ΔH_f, kcal/mol:	-333.46
Dipole, Da:	3.42
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755596
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC[NH+](CC)[C@H](C)CNC(=O)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F

DOS

IR

Vibrations