Geometry & MOs

Info

ID:	133462
PubChem CID:	51530841
Reduced:	OF3N5H25C27 (1)
Stoich.:	AB3C5D25E27 (1)
Weight, g/mol:	449.143665
ΔH_f, kcal/mol:	-94.62
Dipole, Da:	1.67
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.070666
Charge, e:	-1

Chem-info

IUPAC name:

3-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentylcarbamoyl]-6-(trifluoromethyl)pyridin-2-olate

Drug info:

PubChemData

Smile

C1CN(CCN1CC(=O)NC2=CC=CC=C2C(F)(F)F)C3=[NH+]C(=NC4=CC=CC=C43)C5=CC=CC=C5

DOS

IR

Vibrations