Geometry & MOs

Info

ID:

413762

PubChem CID:

135086712

Reduced:

N3O4C17H24 (1)

Stoich.:

A3B4C17D24 (1)

Weight, g/mol:

288.136159

ΔHf, kcal/mol:

-130.46

Dipole, Da:

4.26

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.760452

Charge, e:

 0

Chem-info

IUPAC name:

methyl 5-oxo-9-phenylmethoxynon-6-ynoate

Drug info:

PubChemData

Smile

CCO/C(=C(/C(C1=CC=C(C=C1)C)NC(=O)OC(C)(C)C)\[N+]#N)/O

DOS

IR

Vibrations