Geometry & MOs

Info

ID:

166668

PubChem CID:

74723150

Reduced:

SN3O5C17H22 (1)

Stoich.:

AB3C5D17E22 (1)

Weight, g/mol:

436.148416

ΔHf, kcal/mol:

-113.4

Dipole, Da:

3.77

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.783491

Charge, e:

 1

Chem-info

IUPAC name:

ethyl N-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenyl-5-(trifluoromethyl)-1H-imidazol-3-ium-5-yl]carbamate

Drug info:

PubChemData

Smile

C1CCN(CC1)S(=O)(=O)CCN(CC2=CN=CC=C2)C(=O)C=CC(=O)[O-]

DOS

IR

Vibrations