Geometry & MOs

Info

ID:	42704
PubChem CID:	8149888
Reduced:	ClOS2N3H19C20 (1)
Stoich.:	ABC2D3E19F20 (1)
Weight, g/mol:	415.057982
ΔH_f, kcal/mol:	44.89
Dipole, Da:	10.17
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.911185
Charge, e:	0

Chem-info

IUPAC name:

2-[(1R)-1-[2-(4-chlorophenyl)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)Cl

DOS

IR

Vibrations