Geometry & MOs

Info

ID:	40845
PubChem CID:	8144820
Reduced:	FSN4C22H26 (1)
Stoich.:	ABC4D22E26 (1)
Weight, g/mol:	357.138522
ΔH_f, kcal/mol:	55.19
Dipole, Da:	4.32
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.816545
Charge, e:	1

Chem-info

IUPAC name:

[2-(methylamino)-2-oxoethyl]-[[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]azanium

Drug info:

PubChemData

Smile

CN1C(=NN(C1=S)C[NH+]2CCC(CC2)CC3=CC=CC=C3)C4=CC=C(C=C4)F

DOS

IR

Vibrations