Geometry & MOs

Info

ID:	39956
PubChem CID:	8143268
Reduced:	SN2H16C21 (1)
Stoich.:	AB2C16D21 (1)
Weight, g/mol:	403.122872
ΔH_f, kcal/mol:	110.77
Dipole, Da:	1.0
IP(EA), eV:	-8.35(-0.73)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[[(2S)-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

C1=CC=C(C=C1)C2=CC=C(C=C2)NC3=NC(=CS3)C4=CC=CC=C4

DOS

IR

Vibrations