Geometry & MOs

Info

ID:

164714

PubChem CID:

74442578

Reduced:

NO6H24C30 (1)

Stoich.:

AB6C24D30 (1)

Weight, g/mol:

321.205242

ΔHf, kcal/mol:

-14.86

Dipole, Da:

2.45

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.702891

Charge, e:

 0

Chem-info

IUPAC name:

2-[(1-methylpyrrol-2-yl)methylamino]-4-piperidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-3-ol

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)C=C2CCC3=C(C4=CC=CC=C4N=C23)C(=O)[O-])OCC5=CC=C(C=C5)C(=O)OC

DOS

IR

Vibrations