Geometry & MOs

Info

ID:	41853
PubChem CID:	8147332
Reduced:	ClN2O2H9C14 (1)
Stoich.:	AB2C2D9E14 (1)
Weight, g/mol:	352.111973
ΔH_f, kcal/mol:	82.06
Dipole, Da:	7.38
IP(EA), eV:	-9.03(-1.61)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1H-[1]benzofuro[3,2-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

COC1=C(C(=CC(=C1)C=C(C#N)C#N)Cl)OCC#C

DOS

IR

Vibrations