Geometry & MOs

Info

ID:	66374
PubChem CID:	46504466
Reduced:	SN3O4C29H33 (1)
Stoich.:	AB3C4D29E33 (1)
Weight, g/mol:	447.20055
ΔH_f, kcal/mol:	-90.69
Dipole, Da:	2.36
IP(EA), eV:	-8.23(0.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 1-[2-(cyclopentylamino)-1-(6-nitro-1,3-benzodioxol-5-yl)-2-oxoethyl]piperidine-4-carboxylate

Drug info:

PubChemData

Smile

CCOCCCNC(=O)C(C1=CC=C(C=C1)OC)N(CC2=CC=CS2)C(=O)CC3=CNC4=CC=CC=C43

DOS

IR

Vibrations