Geometry & MOs

Info

ID:

167129

PubChem CID:

74784499

Reduced:

SN2O3C27H35 (1)

Stoich.:

AB2C3D27E35 (1)

Weight, g/mol:

509.283789

ΔHf, kcal/mol:

-69.37

Dipole, Da:

21.66

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.771315

Charge, e:

 1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC1CC2C(C(C1O)C(C3=CC=CC=C3)[NH+]4CCCCC4)OC=C(C2=O)C5=NC(=CS5)C

DOS

IR

Vibrations