Geometry & MOs

Info

ID:	435889
PubChem CID:	135192686
Reduced:	NO5C23H27 (1)
Stoich.:	AB5C23D27 (1)
Weight, g/mol:	240.138839
ΔH_f, kcal/mol:	-169.3
Dipole, Da:	6.31
IP(EA), eV:	-8.6(-0.46)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-methyl-1-[4-(pyridin-1-ium-1-ylmethyl)phenyl]propan-1-one

Drug info:

PubChemData

Smile

CCC1C(=O)N(C2=CC=CC(=C2O1)C(C)CC)C(=O)C3=C(C=C(C=C3)OC)OC

DOS

IR

Vibrations