Geometry & MOs

Info

ID:

141947

PubChem CID:

52955906

Reduced:

O2N6C26H31 (1)

Stoich.:

A2B6C26D31 (1)

Weight, g/mol:

356.196074

ΔHf, kcal/mol:

6.95

Dipole, Da:

5.01

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.810519

Charge, e:

 0

Chem-info

IUPAC name:

(6E)-6-[[2-(1,6a,7,8,9,10,10a,10b-octahydro-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)hydrazinyl]methylidene]-2-ethoxycyclohexa-2,4-dien-1-one

Drug info:

PubChemData

Smile

CN1C2=C(C(=O)NC1=O)N(C(=[N+]3CCN(CC3)CC4=CC=CC=C4)N2)CCCC5=CC=CC=C5

DOS

IR

Vibrations