Geometry & MOs

Info

ID:	41110
PubChem CID:	8145268
Reduced:	N4O5C21H23 (1)
Stoich.:	A4B5C21D23 (1)
Weight, g/mol:	390.115047
ΔH_f, kcal/mol:	-47.53
Dipole, Da:	14.72
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.921378
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC1=CC=CC=C1N2CC[NH+](CC2)CN3C(=O)C4=C(C3=O)C(=CC=C4)[N+](=O)[O-]

DOS

IR

Vibrations