Geometry & MOs

Info

ID:	15040
PubChem CID:	427847
Reduced:	NCl3O3C21H27 (1)
Stoich.:	AB3C3D21E27 (1)
Weight, g/mol:	446.105652
ΔH_f, kcal/mol:	-103.76
Dipole, Da:	5.2
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.126392
Charge, e:	1

Chem-info

IUPAC name:

benzyl(triethyl)azanium;2-(2,4,5-trichlorophenoxy)acetic acid

Drug info:

PubChemData

Smile

CC[N+](CC)(CC)CC1=CC=CC=C1.C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)O

DOS

IR

Vibrations