Geometry & MOs

Info

ID:	139899
PubChem CID:	52615312
Reduced:	F2O2N3C23H26 (1)
Stoich.:	A2B2C3D23E26 (1)
Weight, g/mol:	413.191483
ΔH_f, kcal/mol:	-114.99
Dipole, Da:	4.84
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.759024
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations