Geometry & MOs

Info

ID:	194096
PubChem CID:	78482492
Reduced:	N2S2O4C18H21 (1)
Stoich.:	A2B2C4D18E21 (1)
Weight, g/mol:	328.135384
ΔH_f, kcal/mol:	-92.06
Dipole, Da:	5.48
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.129896
Charge, e:	2

Chem-info

IUPAC name:

[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl-[2-(2-hydroxypropylazaniumyl)ethyl]azanium

Drug info:

PubChemData

Smile

CN1C(=O)C(=CC2=CC=C(C=C2)C(=O)OCC[NH+]3CCOCC3)SC1=S

DOS

IR

Vibrations