Geometry & MOs

Info

ID:	86387
PubChem CID:	49884787
Reduced:	S2O3N5C21H25 (1)
Stoich.:	A2B3C5D21E25 (1)
Weight, g/mol:	565.145361
ΔH_f, kcal/mol:	-32.11
Dipole, Da:	2.76
IP(EA), eV:	-8.81(-0.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2-[2-[2-[[5-(3-methyl-2H-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-1,3-thiazol-4-yl]acetate

Drug info:

PubChemData

Smile

CCC(C(=O)NC1=NC(=C(S1)C)C)SC2=NN=C(N2C)C3C(OC4=CC=CC=C4O3)C

DOS

IR

Vibrations