Geometry & MOs

Info

ID:	136582
PubChem CID:	52067743
Reduced:	O2F3N4C26H28 (1)
Stoich.:	A2B3C4D26E28 (1)
Weight, g/mol:	484.208611
ΔH_f, kcal/mol:	-126.1
Dipole, Da:	12.57
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.955695
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-(3,4-dimethylphenyl)-N-[1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]prop-2-enamide

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)/C=C/C(=O)NC2CC[NH+](CC2)CC3=NC(=NO3)C4=CC(=CC=C4)C(F)(F)F)C

DOS

IR

Vibrations