Geometry & MOs

Info

ID:	42048
PubChem CID:	8148225
Reduced:	SO2N3C21H26 (1)
Stoich.:	AB2C3D21E26 (1)
Weight, g/mol:	398.099694
ΔH_f, kcal/mol:	-30.65
Dipole, Da:	6.04
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.828365
Charge, e:	1

Chem-info

IUPAC name:

[(1S)-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]1CCC2=C(C1)SC3=C2C(=O)NC(=N3)[C@H](C)[NH2+]CCOC4=CC=CC=C4

DOS

IR

Vibrations