Geometry & MOs

Info

ID:	86333
PubChem CID:	49884134
Reduced:	SN3O3C23H27 (1)
Stoich.:	AB3C3D23E27 (1)
Weight, g/mol:	468.146741
ΔH_f, kcal/mol:	-42.04
Dipole, Da:	5.32
IP(EA), eV:	-8.84(-0.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCN1C(=NN=C1SCCCOC2=CC=CC(=C2)C)C3(COC4=CC=CC=C4O3)C

DOS

IR

Vibrations