Geometry & MOs

Info

ID:

40797

PubChem CID:

8144712

Reduced:

SO2N4C20H27 (1)

Stoich.:

AB2C4D20E27 (1)

Weight, g/mol:

293.107222

ΔHf, kcal/mol:

-14.92

Dipole, Da:

5.42

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.787285

Charge, e:

 1

Chem-info

IUPAC name:

[2-(methylamino)-2-oxoethyl]-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]azanium

Drug info:

PubChemData

Smile

C1CC(=O)N(C1)CC2=NN(C(=S)O2)C[NH+]3CCC(CC3)CC4=CC=CC=C4

DOS

IR

Vibrations