Geometry & MOs

Info

ID:	39958
PubChem CID:	8143276
Reduced:	SO2N4H18C22 (1)
Stoich.:	AB2C4D18E22 (1)
Weight, g/mol:	403.122872
ΔH_f, kcal/mol:	45.78
Dipole, Da:	10.09
IP(EA), eV:	-8.83(-1.07)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-1H-[1]benzofuro[3,2-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

C1C[C@H](N(C1)CC2=NC(=O)C3=C(N2)C4=CC=CC=C4O3)C5=NC6=CC=CC=C6S5

DOS

IR

Vibrations