Geometry & MOs

Info

ID:	141433
PubChem CID:	52877175
Reduced:	BrN2O2C21H24 (1)
Stoich.:	AB2C2D21E24 (1)
Weight, g/mol:	409.132382
ΔH_f, kcal/mol:	-20.18
Dipole, Da:	4.74
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.105630
Charge, e:	0

Chem-info

IUPAC name:

[(2R)-1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone

Drug info:

PubChemData

Smile

C1CC[NH+](C1)[C@@H]2CCN(C2)C(=O)C3=CC=CC=C3OC4=CC(=CC=C4)Br

DOS

IR

Vibrations