Geometry & MOs

Info

ID:	40788
PubChem CID:	8144698
Reduced:	OS2N4C10H17 (1)
Stoich.:	AB2C4D10E17 (1)
Weight, g/mol:	307.122872
ΔH_f, kcal/mol:	19.25
Dipole, Da:	3.92
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.760831
Charge, e:	1

Chem-info

IUPAC name:

[2-(methylamino)-2-oxoethyl]-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]azanium

Drug info:

PubChemData

Smile

C=CCNC1=NN(C(=S)S1)C[NH+]2CCOCC2

DOS

IR

Vibrations