Geometry & MOs

Info

ID:	139900
PubChem CID:	52615313
Reduced:	F2O2N3C23H25 (1)
Stoich.:	A2B2C3D23E25 (1)
Weight, g/mol:	414.199308
ΔH_f, kcal/mol:	-133.62
Dipole, Da:	3.12
IP(EA), eV:	-8.67(-0.87)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(E)-N-[2-fluoro-5-[[2-[(2S)-2-methylpiperidin-1-ium-1-yl]acetyl]amino]phenyl]-3-(4-fluorophenyl)prop-2-enamide

Drug info:

PubChemData

Smile

C[C@@H]1CCCCN1CC(=O)NC2=CC(=C(C=C2)F)NC(=O)/C=C/C3=CC=C(C=C3)F

DOS

IR

Vibrations