Geometry & MOs

Info

ID:	46811
PubChem CID:	10527484
Reduced:	SiO2C12H20 (2)
Stoich.:	AB2C12D20 (2)
Weight, g/mol:	448.115832
ΔH_f, kcal/mol:	-258.63
Dipole, Da:	5.47
IP(EA), eV:	-8.52(0.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylsulfanyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC(=C2C(=C1)O[C@]3(O2)[C@@H]([C@H](C(=O)O3)[Si](C)(C)C)[Si](C)(C)C)C(C)(C)C

DOS

IR

Vibrations