Geometry & MOs

Info

ID:

388459

PubChem CID:

134989218

Reduced:

CuH12N12C28 (1)

Stoich.:

AB12C12D28 (1)

Weight, g/mol:

197.177964

ΔHf, kcal/mol:

354.48

Dipole, Da:

3.82

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 2.347318

Charge, e:

 0

Chem-info

IUPAC name:

8-hydroxydodecanenitrile

Drug info:

PubChemData

Smile

C1=CC2=C(C3=NC4=NC(=NC5=C6C=CC=NC6=C([N-]5)N=C7C8=C(C=CC=N8)C(=N7)N=C2[N-]3)C9=C4C=CC=N9)N=C1.[Cu+2]

DOS

IR

Vibrations