Geometry & MOs

Info

ID:	167418
PubChem CID:	74825475
Reduced:	O2N3C20H28 (1)
Stoich.:	A2B3C20D28 (1)
Weight, g/mol:	389.21888
ΔH_f, kcal/mol:	-13.38
Dipole, Da:	4.22
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.816018
Charge, e:	1

Chem-info

IUPAC name:

4-cyclopentyl-3-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]piperazin-4-ium-2-one

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2(CCCC2)C3=NOC(=N3)C[NH+]4CCCC(C4)O

DOS

IR

Vibrations