Geometry & MOs

Info

ID:

386697

PubChem CID:

134982579

Reduced:

BrON2C28H28 (1)

Stoich.:

ABC2D28E28 (1)

Weight, g/mol:

162.104465

ΔHf, kcal/mol:

81.56

Dipole, Da:

3.74

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.403764

Charge, e:

 0

Chem-info

IUPAC name:

1-(cyclooctatetraenyl)propan-2-ol

Drug info:

PubChemData

Smile

C[N+](C)(C)CCCOC1=CC=C(C=C1)C2=NC3=C(C=C(C=C3)Br)C4=C2CC5=CC=CC=C54

DOS

IR

Vibrations