Geometry & MOs

Info

ID:

388429

PubChem CID:

134989145

Reduced:

VS4O9N12H36C40 (1)

Stoich.:

AB4C9D12E36F40 (1)

Weight, g/mol:

166.09938

ΔHf, kcal/mol:

277.16

Dipole, Da:

16.79

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 5.291408

Charge, e:

 0

Chem-info

IUPAC name:

prop-1-en-2-yl (3E)-3-methylhexa-3,5-dienoate

Drug info:

PubChemData

Smile

CN(C)S(=O)(=O)C1=CC2=C(C=C1)C3=NC4=NC(=NC5=C6C=CC(=CC6=C([N-]5)N=C7C8=C(C=CC(=C8)S(=O)(=O)N(C)C)C(=N7)N=C2[N-]3)S(=O)(=O)N(C)C)C9=C4C=CC(=C9)S(=O)(=O)N(C)C.O=[V+2]

DOS

IR

Vibrations