Geometry & MOs

Info

ID:	139046
PubChem CID:	52464340
Reduced:	BrNOF2H6C13 (1)
Stoich.:	ABCD2E6F13 (1)
Weight, g/mol:	456.219512
ΔH_f, kcal/mol:	-39.8
Dipole, Da:	5.98
IP(EA), eV:	-9.88(-1.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[4-[(2S)-2-ethylpiperidine-1-carbonyl]phenyl]-2-[(5R)-4-oxo-2-piperidin-1-yl-1,3-thiazol-5-yl]acetamide

Drug info:

PubChemData

Smile

C1=CC(=C(C(=C1)F)C#N)OC2=C(C=C(C=C2)F)Br

DOS

IR

Vibrations