Geometry & MOs

Info

ID:	86018
PubChem CID:	49881029
Reduced:	S2N4O5C23H24 (1)
Stoich.:	A2B4C5D23E24 (1)
Weight, g/mol:	401.104542
ΔH_f, kcal/mol:	-109.79
Dipole, Da:	4.54
IP(EA), eV:	-8.85(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 5-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate

Drug info:

PubChemData

Smile

CN1C(=NN=C1SCC(=O)NC2=C(C3=C(S2)CCCC3)C(=O)OC)C4COC5=CC=CC=C5O4

DOS

IR

Vibrations