Geometry & MOs

Info

ID:	412160
PubChem CID:	135085034
Reduced:	N2O2C38H49 (1)
Stoich.:	A2B2C38D49 (1)
Weight, g/mol:	420.252526
ΔH_f, kcal/mol:	48.81
Dipole, Da:	4.93
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.475677
Charge, e:	0

Chem-info

IUPAC name:

(2S)-N-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC(=CC(=C1OC)C(C)(C)C)C[N+]23CCC(CC2[C@H](C4=CC=NC5=CC=CC=C45)OCC#C)C(C3)C=C

DOS

IR

Vibrations