Geometry & MOs

Info

ID:	449913
PubChem CID:	135302490
Reduced:	FON10C32H35 (1)
Stoich.:	ABC10D32E35 (1)
Weight, g/mol:	392.196074
ΔH_f, kcal/mol:	106.65
Dipole, Da:	8.66
IP(EA), eV:	-8.37(-2.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-2-[(1R,5R)-6-oxa-8-azabicyclo[3.2.2]nonan-8-yl]acetamide

Drug info:

PubChemData

Smile

CC(C)(C)C(NC1=CN=CC(=C1)C2=NC\3=C(C=C2)NN/C3=C/4\N=C5C=CN=C(C5=N4)C6=CC(=CC(=C6)F)NCCN(C)C)O

DOS

IR

Vibrations