Geometry & MOs

Info

ID:	134895
PubChem CID:	51777266
Reduced:	SN2F3C12H12 (1)
Stoich.:	AB2C3D12E12 (1)
Weight, g/mol:	358.262028
ΔH_f, kcal/mol:	-125.43
Dipole, Da:	4.41
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.770767
Charge, e:	0

Chem-info

IUPAC name:

(E,2R)-N-tert-butyl-2-[methyl-[(3S)-3-phenylbutanoyl]amino]hept-3-enamide

Drug info:

PubChemData

Smile

C1=CC2=NC=CC(=C2C=C1C(F)(F)F)SCC[NH3+]

DOS

IR

Vibrations