Geometry & MOs

Info

ID:	218217
PubChem CID:	85089039
Reduced:	N7C26H33 (1)
Stoich.:	A7B26C33 (1)
Weight, g/mol:	439.192963
ΔH_f, kcal/mol:	109.75
Dipole, Da:	3.54
IP(EA), eV:	-8.33(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-tert-butylbenzoyl)-4-cyano-2-(2-methylpropyl)-5-(1,3-thiazol-4-yl)pyrrolidine-2-carboxylic acid

Drug info:

PubChemData

Smile

CCN1CCN(CC1)CC2=CC=C(C=C2)NC3=NC=CC(=N3)C4CNNC4C5=CC=CC=C5

DOS

IR

Vibrations