Geometry & MOs

Info

ID:

216973

PubChem CID:

85087057

Reduced:

OSN3C11H12 (1)

Stoich.:

ABC3D11E12 (1)

Weight, g/mol:

320.07758

ΔHf, kcal/mol:

61.39

Dipole, Da:

4.77

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.066741

Charge, e:

 0

Chem-info

IUPAC name:

2-benzyl-2-(4-bromobut-2-enyl)cyclohexan-1-one

Drug info:

PubChemData

Smile

CN1N=C(C(=C[N+](=O)C)S1)C2=CC=CC=C2

DOS

IR

Vibrations