Geometry & MOs

Info

ID:

37842

PubChem CID:

8025051

Reduced:

ON2C23H29 (1)

Stoich.:

AB2C23D29 (1)

Weight, g/mol:

327.189495

ΔHf, kcal/mol:

19.39

Dipole, Da:

4.42

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.167266

Charge, e:

 1

Chem-info

IUPAC name:

2-[(2-cyanophenyl)methylsulfanyl]ethyl-[(1R,2S,6S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]azanium

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)OC)[C@H](C)[NH2+]C2CCC(CC2)(C#N)C3=CC=CC=C3

DOS

IR

Vibrations