Geometry & MOs

Info

ID:	88717
PubChem CID:	49956253
Reduced:	ClNO5H23C24 (1)
Stoich.:	ABC5D23E24 (1)
Weight, g/mol:	438.043052
ΔH_f, kcal/mol:	-74.41
Dipole, Da:	3.46
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.817177
Charge, e:	-1

Chem-info

IUPAC name:

3-[5-[[2-(2,4-dichlorophenyl)ethylamino]methyl]furan-2-yl]-2-methylbenzoic acid;chloride

Drug info:

PubChemData

Smile

C1COC2=C(O1)C=CC(=C2)COC3=CC=C(C=C3)CNCC4=CC5=C(C=C4)OCO5.[Cl-]

DOS

IR

Vibrations