Geometry & MOs

Info

ID:	412165
PubChem CID:	135085039
Reduced:	NO2C15H26 (1)
Stoich.:	AB2C15D26 (1)
Weight, g/mol:	460.223631
ΔH_f, kcal/mol:	-74.9
Dipole, Da:	0.74
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.758289
Charge, e:	1

Chem-info

IUPAC name:

(S)-[5-ethenyl-1-[(2-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol

Drug info:

PubChemData

Smile

CC1C(CC2CC1C2(C)C)C(=O)N(C(C)(C)C)[O]

DOS

IR

Vibrations