Geometry & MOs

Info

ID:	66057
PubChem CID:	46490908
Reduced:	ClFSN2O2H18C21 (1)
Stoich.:	ABCD2E2F18G21 (1)
Weight, g/mol:	412.09977
ΔH_f, kcal/mol:	-79.41
Dipole, Da:	6.57
IP(EA), eV:	-9.09(-0.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 4-[2-(2-bromo-4-methylphenoxy)propanoylamino]piperidine-1-carboxylate

Drug info:

PubChemData

Smile

CC1=C(SC(=C1)NC(=O)C2=CC(=CC=C2)F)C(=O)NC(C)C3=CC=CC=C3Cl

DOS

IR

Vibrations