Geometry & MOs

Info

ID:	228039
PubChem CID:	87563262
Reduced:	INO2C21H35 (1)
Stoich.:	ABC2D21E35 (1)
Weight, g/mol:	476.117076
ΔH_f, kcal/mol:	-103.06
Dipole, Da:	7.29
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.015771
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-[4-(2,1,3-benzoxadiazol-5-yl)-3-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)phenyl]-4-methylpentanoic acid

Drug info:

PubChemData

Smile

CCCCCCCCCCCCC(C(=O)OCC)([N+]1=CC=CC=C1)I

DOS

IR

Vibrations