Geometry & MOs

Info

ID:	40545
PubChem CID:	8144307
Reduced:	SO2N5C20H24 (1)
Stoich.:	AB2C5D20E24 (1)
Weight, g/mol:	363.185472
ΔH_f, kcal/mol:	48.44
Dipole, Da:	2.3
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.806768
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)N2C(=NN(C2=S)C[NH+]3CCOCC3)C4=CC=NC=C4

DOS

IR

Vibrations