Geometry & MOs

Info

ID:	320463
PubChem CID:	126661292
Reduced:	ClON2C23H25 (1)
Stoich.:	ABC2D23E25 (1)
Weight, g/mol:	353.09827
ΔH_f, kcal/mol:	-4.69
Dipole, Da:	6.71
IP(EA), eV:	-9.74(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3E)-3-[[3-(4-chloro-3-fluorophenyl)-5-ethynyl-2-methylphenyl]methylidene]piperidin-2-one

Drug info:

PubChemData

Smile

CCCCNC(=O)/C(=C(\C)/C1=CC(=CC(=C1C)C2=CC=C(C=C2)Cl)C#N)/C

DOS

IR

Vibrations