Geometry & MOs

Info

ID:

187070

PubChem CID:

77528090

Reduced:

ClN4O6H28C29 (1)

Stoich.:

AB4C6D28E29 (1)

Weight, g/mol:

232.14633

ΔHf, kcal/mol:

-171.78

Dipole, Da:

8.25

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.057863

Charge, e:

 0

Chem-info

IUPAC name:

3,6,10-trimethyl-3a,4,5,6-tetrahydro-3H-cyclodeca[b]furan-2-one

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1NC(=O)C[N+]2=C3C=CC=CC3C(=O)N(C2=O)C(C4CC5=CC=CC=C5C4)C(=O)N)Cl)OC

DOS

IR

Vibrations