Geometry & MOs

Info

ID:

134007

PubChem CID:

51625012

Reduced:

SN4O4C26H35 (1)

Stoich.:

AB4C4D26E35 (1)

Weight, g/mol:

482.270205

ΔHf, kcal/mol:

-91.15

Dipole, Da:

8.86

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.207767

Charge, e:

 1

Chem-info

IUPAC name:

2-[[4-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-8-ylmethyl)piperazin-1-ium-1-yl]methyl]-4-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one

Drug info:

PubChemData

Smile

C[C@H](C(=O)NC1=CC(=CC=C1)S(=O)(=O)N2CCOCC2)N3CC[NH+](CC3)C/C=C/C4=CC=CC=C4

DOS

IR

Vibrations