Geometry & MOs

Info

ID:	42789
PubChem CID:	8150004
Reduced:	FOS2N3H19C20 (1)
Stoich.:	ABC2D3E19F20 (1)
Weight, g/mol:	399.087533
ΔH_f, kcal/mol:	9.47
Dipole, Da:	9.54
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.877207
Charge, e:	0

Chem-info

IUPAC name:

2-[(1S)-1-[2-(4-fluorophenyl)ethylamino]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

C[C@@H](C1=NC2=C(C(=CS2)C3=CC=CS3)C(=O)N1)[NH2+]CCC4=CC=C(C=C4)F

DOS

IR

Vibrations