Geometry & MOs

Info

ID:	159004
PubChem CID:	57244507
Reduced:	N2O4C20H23 (1)
Stoich.:	A2B4C20D23 (1)
Weight, g/mol:	466.298414
ΔH_f, kcal/mol:	-80.32
Dipole, Da:	9.46
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.765468
Charge, e:	0

Chem-info

IUPAC name:

(2S,3S)-2-benzhydryl-N-[(3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine

Drug info:

PubChemData

Smile

C[N+](C)(CCC(C1=CC=CC=C1)C2=CC=CC=N2)OC(=O)C=CC(=O)O

DOS

IR

Vibrations