Geometry & MOs

Info

ID:	42050
PubChem CID:	8148228
Reduced:	O2S2N3H19C20 (1)
Stoich.:	A2B2C3D19E20 (1)
Weight, g/mol:	398.099694
ΔH_f, kcal/mol:	10.7
Dipole, Da:	4.79
IP(EA), eV:	-8.64(-1.03)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[(1R)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]-(2-phenoxyethyl)azanium

Drug info:

PubChemData

Smile

C[C@@H](C1=NC2=C(C(=CS2)C3=CC=CS3)C(=O)N1)NCCOC4=CC=CC=C4

DOS

IR

Vibrations