Geometry & MOs

Info

ID:	194022
PubChem CID:	78469862
Reduced:	ClFO2N3C21H22 (1)
Stoich.:	ABC2D3E21F22 (1)
Weight, g/mol:	342.170533
ΔH_f, kcal/mol:	-78.84
Dipole, Da:	8.27
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.756509
Charge, e:	1

Chem-info

IUPAC name:

1,3-benzodioxol-5-ylmethyl-[3-ethoxy-1-(4-methylphenyl)-3-oxopropyl]azanium

Drug info:

PubChemData

Smile

C1C[NH+](CCC1NC2=CC=C(C=C2)F)C3CC(=O)N(C3=O)C4=CC=C(C=C4)Cl

DOS

IR

Vibrations