Geometry & MOs

Info

ID:

134008

PubChem CID:

51625013

Reduced:

OSN7C25H36 (1)

Stoich.:

ABC7D25E36 (1)

Weight, g/mol:

481.26238

ΔHf, kcal/mol:

49.27

Dipole, Da:

10.2

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.796492

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CN1C(=O)C2=CC=CC=C2N3C1=NN(C3=S)C[NH+]4CCN(CC4)CC5CCCC6C5NCCC6

DOS

IR

Vibrations