Geometry & MOs

Info

ID:	64506
PubChem CID:	29202022
Reduced:	N2F3O4C16H17 (1)
Stoich.:	A2B3C4D16E17 (1)
Weight, g/mol:	387.215806
ΔH_f, kcal/mol:	-255.0
Dipole, Da:	3.37
IP(EA), eV:	-9.65(-0.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-N-[(2S)-1-(4-acetylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(4-methoxyphenyl)prop-2-enamide

Drug info:

PubChemData

Smile

C[C@H]1CC(=O)[C@H]([C@@H]1C[N+](=O)[O-])CC(=O)NC2=CC=CC(=C2)C(F)(F)F

DOS

IR

Vibrations