Geometry & MOs

Info

ID:	39957
PubChem CID:	8143275
Reduced:	SO2N4H19C22 (1)
Stoich.:	AB2C4D19E22 (1)
Weight, g/mol:	402.115047
ΔH_f, kcal/mol:	60.84
Dipole, Da:	4.98
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.104516
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations