Geometry & MOs

Info

ID:

224651

PubChem CID:

85345615

Reduced:

N2O3H17C18 (1)

Stoich.:

A2B3C17D18 (1)

Weight, g/mol:

310.12388

ΔHf, kcal/mol:

-12.4

Dipole, Da:

5.19

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.757491

Charge, e:

 0

Chem-info

IUPAC name:

3-(benzenesulfonylmethyl)-1,5,5a,6,7,8,9,9a-octahydrobenzo[e][1,3]dioxepine

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)COCC2C(C(=O)OC2C3=CC=CC=C3)[N+]#N

DOS

IR

Vibrations