Geometry & MOs

Info

ID:	164549
PubChem CID:	74414803
Reduced:	SO3N4C18H31 (1)
Stoich.:	AB3C4D18E31 (1)
Weight, g/mol:	415.188249
ΔH_f, kcal/mol:	-115.23
Dipole, Da:	8.97
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.818181
Charge, e:	1

Chem-info

IUPAC name:

[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl-methyl-[(5-oxo-3,4-dihydro-1,2,4-triazol-3-yl)methyl]azanium

Drug info:

PubChemData

Smile

CS(=O)(=O)C1=NC=C(N1CC2CCCCC2)C[NH+]3CCCC(C3)C(=O)N

DOS

IR

Vibrations