Geometry & MOs

Info

ID:	138690
PubChem CID:	52408621
Reduced:	ClON2H8C9 (2)
Stoich.:	ABC2D8E9 (2)
Weight, g/mol:	417.09396
ΔH_f, kcal/mol:	-0.76
Dipole, Da:	6.79
IP(EA), eV:	-8.67(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[1-[(2-bromo-3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-phenylmethanone

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)Cl)NC(=O)CNC2=C(C=CC(=C2)Cl)N3C=CC=N3

DOS

IR

Vibrations