Geometry & MOs

Info

ID:	42665
PubChem CID:	8149835
Reduced:	OS2N3C17H19 (1)
Stoich.:	AB2C3D17E19 (1)
Weight, g/mol:	408.195703
ΔH_f, kcal/mol:	9.29
Dipole, Da:	4.15
IP(EA), eV:	-8.64(-1.04)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

cyclooctyl-[[6-(2-methoxyethoxycarbonyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]azanium

Drug info:

PubChemData

Smile

C[C@H](C1=NC2=C(C(=CS2)C3=CC=CS3)C(=O)N1)NC4CCCC4

DOS

IR

Vibrations