Geometry & MOs

Info

ID:	167128
PubChem CID:	74784498
Reduced:	SN2O5C20H31 (1)
Stoich.:	AB2C5D20E31 (1)
Weight, g/mol:	467.236839
ΔH_f, kcal/mol:	-179.0
Dipole, Da:	19.08
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.763729
Charge, e:	1

Chem-info

IUPAC name:

6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-[phenyl(piperidin-1-ium-1-yl)methyl]-4a,5,6,7,8,8a-hexahydrochromen-4-one

Drug info:

PubChemData

Smile

CCC1CC2C(C(C1O)C[NH+](CCO)CCO)OC=C(C2=O)C3=NC(=CS3)C

DOS

IR

Vibrations