Geometry & MOs

Info

ID:

40261

PubChem CID:

8143832

Reduced:

ClOSN4C20H22 (1)

Stoich.:

ABCD4E20F22 (1)

Weight, g/mol:

380.179659

ΔHf, kcal/mol:

75.82

Dipole, Da:

8.95

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.755273

Charge, e:

 1

Chem-info

IUPAC name:

2-[[(4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

COC1=CC=CC=C1C2=NN(C(=S)N2C3=CC=C(C=C3)Cl)C[NH+]4CCCC4

DOS

IR

Vibrations