Geometry & MOs

Info

ID:	168847
PubChem CID:	75027045
Reduced:	BrCl2N2O2H13C18 (1)
Stoich.:	AB2C2D2E13F18 (1)
Weight, g/mol:	471.9801
ΔH_f, kcal/mol:	-26.93
Dipole, Da:	7.31
IP(EA), eV:	-9.67(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-(5-bromo-2-hydroxyphenyl)-4-[2-chloro-5-(trifluoromethyl)phenyl]-2-oxopiperidine-3-carbonitrile

Drug info:

PubChemData

Smile

C1C(C(C(=O)NC1C2=C(C=CC(=C2)Br)O)C#N)C3=C(C=CC(=C3)Cl)Cl

DOS

IR

Vibrations