Geometry & MOs

Info

ID:	166428
PubChem CID:	74688913
Reduced:	ClO3N4C14H21 (1)
Stoich.:	AB3C4D14E21 (1)
Weight, g/mol:	440.090125
ΔH_f, kcal/mol:	-18.02
Dipole, Da:	13.85
IP(EA), eV:	-5.68(-1.25)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

3-chloro-N-[[3-[1-(4-fluorophenyl)pyrazol-3-yl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-(trifluoromethyl)pyridin-1-ium-2-amine

Drug info:

PubChemData

Smile

C1CN(CC[NH+]1CC(=O)N2CC(CO2)O)C3=[NH+]C(=CC=C3)Cl

DOS

IR

Vibrations