Geometry & MOs

Info

ID:

161021

PubChem CID:

57390544

Reduced:

NO6H28C29 (1)

Stoich.:

AB6C28D29 (1)

Weight, g/mol:

490.073009

ΔHf, kcal/mol:

-146.92

Dipole, Da:

1.42

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.756851

Charge, e:

 0

Chem-info

IUPAC name:

4-(2-chlorophenyl)-13-[(4-chlorophenyl)methyl]-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione;hydrochloride

Drug info:

PubChemData

Smile

COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OCCCCOC6=CC=CC(=C6)O

DOS

IR

Vibrations