Geometry & MOs

Info

ID:	141303
PubChem CID:	52856752
Reduced:	OSN5C27H34 (1)
Stoich.:	ABC5D27E34 (1)
Weight, g/mol:	437.255266
ΔH_f, kcal/mol:	75.13
Dipole, Da:	3.51
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.107725
Charge, e:	1

Chem-info

IUPAC name:

3-[(2S)-2-[(2S)-1-benzylpyrrolidin-1-ium-2-yl]pyrrolidin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)CNC(=O)C2=NN=C(S2)CN3CCC[C@H]3[C@@H]4CCC[NH+]4CC5=CC=CC=C5

DOS

IR

Vibrations