Geometry & MOs

Info

ID:	174224
PubChem CID:	75743650
Reduced:	BrN2O4C23H24 (1)
Stoich.:	AB2C4D23E24 (1)
Weight, g/mol:	287.108179
ΔH_f, kcal/mol:	-45.99
Dipole, Da:	18.52
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.905829
Charge, e:	1

Chem-info

IUPAC name:

(3,4-dichlorophenyl)methyl-[(1-ethylpyrrolidin-2-yl)methyl]azanium

Drug info:

PubChemData

Smile

C1COCCN1CC[NH+]2CC3=C(C=CC4=C3OC(=CC5=CC(=CC=C5)Br)C4=O)OC2

DOS

IR

Vibrations