Geometry & MOs

Info

ID:	86001
PubChem CID:	49880943
Reduced:	SCl2O2N3H17C23 (1)
Stoich.:	AB2C2D3E17F23 (1)
Weight, g/mol:	480.146741
ΔH_f, kcal/mol:	43.23
Dipole, Da:	4.74
IP(EA), eV:	-8.93(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]benzoic acid

Drug info:

PubChemData

Smile

C1C(OC2=CC=CC=C2O1)C3=NN=C(N3C4=CC=CC=C4)SCC5=CC(=C(C=C5)Cl)Cl

DOS

IR

Vibrations