Geometry & MOs

Info

ID:	194967
PubChem CID:	78614302
Reduced:	SN3O3C22H22 (1)
Stoich.:	AB3C3D22E22 (1)
Weight, g/mol:	401.255266
ΔH_f, kcal/mol:	31.24
Dipole, Da:	13.95
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.879477
Charge, e:	1

Chem-info

IUPAC name:

3-[[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C[NH+](CC2=NC(=O)C3C(=CSC3=N2)C4=CC=CO4)C5CC5

DOS

IR

Vibrations