Geometry & MOs

Info

ID:	114013
PubChem CID:	50467940
Reduced:	BrFO3N4C30H32 (1)
Stoich.:	ABC3D4E30F32 (1)
Weight, g/mol:	544.248584
ΔH_f, kcal/mol:	-130.09
Dipole, Da:	0.98
IP(EA), eV:	-8.97(-0.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(3-acetylphenyl)-1-[2-[3-[(5-fluoro-2-methylphenyl)carbamoyl]-2-methylanilino]-2-oxoethyl]piperidine-4-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)F)NC(=O)C2=C(C(=CC=C2)NC(=O)CN3CCC(CC3)C(=O)NC4=C(C=C(C=C4)Br)C)C

DOS

IR

Vibrations