Geometry & MOs

Info

ID:	42619
PubChem CID:	8149780
Reduced:	SO2N4C23H28 (1)
Stoich.:	AB2C4D23E28 (1)
Weight, g/mol:	427.216772
ΔH_f, kcal/mol:	-43.74
Dipole, Da:	4.33
IP(EA), eV:	-8.52(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]methyl]-6-methyl-5-[(2R)-2-methylbutyl]-3H-thieno[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

C[C@H]1CCC2=C(C1)SC3=C2C(=O)NC(=N3)[C@H](C)N4CCN(CC4)C5=CC=CC=C5O

DOS

IR

Vibrations