Geometry & MOs

Info

ID:	291022
PubChem CID:	111677797
Reduced:	FIO2N6C22H28 (1)
Stoich.:	ABC2D6E22F28 (1)
Weight, g/mol:	426.217952
ΔH_f, kcal/mol:	-31.79
Dipole, Da:	3.47
IP(EA), eV:	-8.72(-0.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine

Drug info:

PubChemData

Smile

CCNC(=NCC1=NC(=NN1)C2=CC=C(C=C2)OC)NCC(C)OC3=CC=C(C=C3)F.I

DOS

IR

Vibrations