Geometry & MOs

Info

ID:

174886

PubChem CID:

75826408

Reduced:

N3O3C22H28 (1)

Stoich.:

A3B3C22D28 (1)

Weight, g/mol:

329.138899

ΔHf, kcal/mol:

-86.42

Dipole, Da:

3.34

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.754612

Charge, e:

 -1

Chem-info

IUPAC name:

17-hydroxy-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carboxylate

Drug info:

PubChemData

Smile

CC1=CC2=C(CCN=C2CC3CN(CCC3CC(=O)[O-])C(=O)NCC=C)C=C1

DOS

IR

Vibrations