Geometry & MOs

Info

ID:	141435
PubChem CID:	52877577
Reduced:	N3O3C28H36 (1)
Stoich.:	A3B3C28D36 (1)
Weight, g/mol:	248.188863
ΔH_f, kcal/mol:	-64.97
Dipole, Da:	8.01
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754549
Charge, e:	0

Chem-info

IUPAC name:

2-[(1S)-cyclopent-2-en-1-yl]-1-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]ethanone

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)N2[C@@H]([C@H](CCC2=O)C(=O)N3CC[C@@H](C3)[NH+]4CCCC4)C5=CC=CC=C5OC

DOS

IR

Vibrations