Geometry & MOs

Info

ID:	136047
PubChem CID:	51970737
Reduced:	ON3C15H24 (1)
Stoich.:	AB3C15D24 (1)
Weight, g/mol:	457.109627
ΔH_f, kcal/mol:	3.71
Dipole, Da:	4.47
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.785661
Charge, e:	0

Chem-info

IUPAC name:

(3R,4R)-3-(1,3-benzodioxol-5-yl)-N-(1,3-benzothiazol-2-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

Drug info:

PubChemData

Smile

CC(C)[C@@H](C1=NC2=CC=CC=C2N1CCCOC)[NH3+]

DOS

IR

Vibrations