Geometry & MOs

Info

ID:

224672

PubChem CID:

85345845

Reduced:

N3O4C17H20 (1)

Stoich.:

A3B4C17D20 (1)

Weight, g/mol:

330.146724

ΔHf, kcal/mol:

-96.17

Dipole, Da:

4.6

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.758997

Charge, e:

 0

Chem-info

IUPAC name:

12,13-dihydroxy-15,18,18-trimethyl-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadeca-6,8,10,14-tetraen-3-one

Drug info:

PubChemData

Smile

COC(=C(C(=O)N1CC2=CC=CC=C2OC13CCCCC3)[N+]#N)O

DOS

IR

Vibrations