Geometry & MOs

Info

ID:	164845
PubChem CID:	74461576
Reduced:	N3O6H20C22 (1)
Stoich.:	A3B6C20D22 (1)
Weight, g/mol:	441.11252
ΔH_f, kcal/mol:	-109.62
Dipole, Da:	24.18
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.847656
Charge, e:	0

Chem-info

IUPAC name:

1-[3-(4-chlorophenyl)-4-(1,3-thiazolidin-3-ium-4-carbonylamino)butanoyl]-4-hydroxypyrrolidine-2-carboxylate

Drug info:

PubChemData

Smile

COC1=C(C=C2CN(C(CC2=C1)C(=O)[O-])C(=O)CN3C=NC4=CC=CC=C4C3=O)OC

DOS

IR

Vibrations