Geometry & MOs

Info

ID:

173909

PubChem CID:

75696983

Reduced:

Br2N3O7C14H16 (1)

Stoich.:

A2B3C7D14E16 (1)

Weight, g/mol:

337.191603

ΔHf, kcal/mol:

-276.58

Dipole, Da:

5.1

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.788193

Charge, e:

 1

Chem-info

IUPAC name:

2-(2-hydroxyphenyl)-5-methyl-7-phenyl-1-aza-3-azoniatricyclo[3.3.1.13,7]decan-6-ol

Drug info:

PubChemData

Smile

CCC(=O)OCC1C(C(C(O1)N2C(=O)N=C(C(=N2)Br)[O-])Br)OC(=O)CC

DOS

IR

Vibrations