Geometry & MOs

Info

ID:	123133
PubChem CID:	50834768
Reduced:	BrN3O3H18C23 (1)
Stoich.:	AB3C3D18E23 (1)
Weight, g/mol:	452.161518
ΔH_f, kcal/mol:	-35.85
Dipole, Da:	5.63
IP(EA), eV:	-8.98(-0.97)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(5-chloro-2-methoxyphenyl)-1-[3-(4-methylphenoxy)pyrazin-2-yl]piperidine-4-carboxamide

Drug info:

PubChemData

Smile

CC1=NC2=CC=CC=C2C(=O)N1C3=CC=C(C=C3)NC(=O)C4=C(C=CC(=C4)OC)Br

DOS

IR

Vibrations