Geometry & MOs

Info

ID:	167107
PubChem CID:	74781917
Reduced:	F2O2N3C20H28 (1)
Stoich.:	A2B2C3D20E28 (1)
Weight, g/mol:	325.227989
ΔH_f, kcal/mol:	-161.71
Dipole, Da:	6.85
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.045742
Charge, e:	1

Chem-info

IUPAC name:

4-(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-ylmethyl)-5-methyl-2-(2-methylphenyl)-1,3-oxazole

Drug info:

PubChemData

Smile

CC(=O)NCC(=O)N1CCC(C1)C2CC[NH+](CC2)CC3=C(C(=CC=C3)F)F

DOS

IR

Vibrations