Geometry & MOs

Info

ID:	155872
PubChem CID:	56368052
Reduced:	SCl2N2O4C21H24 (1)
Stoich.:	AB2C2D4E21F24 (1)
Weight, g/mol:	444.171893
ΔH_f, kcal/mol:	-146.63
Dipole, Da:	4.66
IP(EA), eV:	-9.3(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[[2-[3-(butanoylamino)piperidine-1-carbonyl]phenyl]sulfanylmethyl]furan-3-carboxylate

Drug info:

PubChemData

Smile

CC(C(=O)NCC1=CC(=CC=C1)S(=O)(=O)N2CCCCC2)OC3=C(C=C(C=C3)Cl)Cl

DOS

IR

Vibrations