Geometry & MOs

Info

ID:

377136

PubChem CID:

134223174

Reduced:

N5H53C67 (1)

Stoich.:

A5B53C67 (1)

Weight, g/mol:

293.217721

ΔHf, kcal/mol:

249.24

Dipole, Da:

1.34

IP(EA), eV:

 -8.09(-1.56)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[2-(ethylsulfanylmethyl)-8-methyl-6-bicyclo[3.2.1]octanyl]-2-methylidenepiperidine

Drug info:

PubChemData

Smile

CC1=CC2=C(CCC(C3=C2C=C(C=C3)C)C4=C(C(=C(C(=C4N5C6=C(C=C(C=C6)C)C7=C5C=CC(=C7)C)C#N)N8C9=C(C=C(C=C9)C)C2=C8C=CC(=C2)C)N2C3=C(C=C(C=C3)C)C3=C2C=CC(=C3)C)C#N)C=C1

DOS

IR

Vibrations