Geometry & MOs

Info

ID:	86364
PubChem CID:	49884590
Reduced:	SN3O3C16H19 (1)
Stoich.:	AB3C3D16E19 (1)
Weight, g/mol:	468.146741
ΔH_f, kcal/mol:	-54.99
Dipole, Da:	3.67
IP(EA), eV:	-8.9(-0.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCN1C(=NN=C1SCC(=O)C)C2C(OC3=CC=CC=C3O2)C

DOS

IR

Vibrations