Geometry & MOs

Info

ID:	85999
PubChem CID:	49880929
Reduced:	SO3N4H20C24 (1)
Stoich.:	AB3C4D20E24 (1)
Weight, g/mol:	530.162391
ΔH_f, kcal/mol:	16.79
Dipole, Da:	4.93
IP(EA), eV:	-8.79(-1.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

propyl 4-[[2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

Drug info:

PubChemData

Smile

C1C(OC2=CC=CC=C2O1)C3=NN=C(N3C4=CC=CC=C4)SCC(=O)NC5=CC=CC=C5

DOS

IR

Vibrations