Geometry & MOs

Info

ID:	42668
PubChem CID:	8149839
Reduced:	ClOSN3C21H24 (1)
Stoich.:	ABCD3E21F24 (1)
Weight, g/mol:	392.200788
ΔH_f, kcal/mol:	-7.01
Dipole, Da:	4.66
IP(EA), eV:	-8.78(-0.97)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

cyclooctyl-[(1S)-1-(6-ethoxycarbonyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]azanium

Drug info:

PubChemData

Smile

C1CCCC(CCC1)NCC2=NC3=C(C(=CS3)C4=CC=CC=C4Cl)C(=O)N2

DOS

IR

Vibrations