Geometry & MOs

Info

ID:	14688
PubChem CID:	417769
Reduced:	NSO6C13H16 (1)
Stoich.:	ABC6D13E16 (1)
Weight, g/mol:	314.069833
ΔH_f, kcal/mol:	-179.61
Dipole, Da:	3.5
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.769467
Charge, e:	1

Chem-info

IUPAC name:

8-hydroxy-1,2-dimethylquinolin-1-ium-7-carbaldehyde;methyl hydrogen sulfate

Drug info:

PubChemData

Smile

CC1=[N+](C2=C(C=C1)C=CC(=C2O)C=O)C.COS(=O)(=O)O

DOS

IR

Vibrations