Geometry & MOs

Info

ID:	313624
PubChem CID:	126616725
Reduced:	BrClNO2H13C16 (1)
Stoich.:	ABCD2E13F16 (1)
Weight, g/mol:	502.068938
ΔH_f, kcal/mol:	-36.33
Dipole, Da:	0.8
IP(EA), eV:	-9.27(-1.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(4-chlorophenyl)-2-[4-nitro-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]phenyl]acetonitrile

Drug info:

PubChemData

Smile

COC(=O)C1(CC2=CC=CC=C2C1)C3=NC(=CC(=C3)Br)Cl

DOS

IR

Vibrations