Geometry & MOs

Info

ID:	427864
PubChem CID:	135164691
Reduced:	BrClON3C18H21 (1)
Stoich.:	ABCD3E18F21 (1)
Weight, g/mol:	453.04548
ΔH_f, kcal/mol:	9.86
Dipole, Da:	2.39
IP(EA), eV:	-9.27(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[[3-[(2-bromo-4-chlorophenyl)methoxy]-4-nitrophenyl]methyl]-1-pyrrolidin-3-ylmethanamine

Drug info:

PubChemData

Smile

C1CNCC1CNCC2=CC(=CN=C2)OCC3=C(C=C(C=C3)Cl)Br

DOS

IR

Vibrations