Geometry & MOs

Info

ID:	86391
PubChem CID:	49884814
Reduced:	SO3N7H23C29 (1)
Stoich.:	AB3C7D23E29 (1)
Weight, g/mol:	482.162391
ΔH_f, kcal/mol:	101.82
Dipole, Da:	8.26
IP(EA), eV:	-8.95(-1.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

propyl 4-[[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

CC1(COC2=CC=CC=C2O1)C3=NN=C(N3C4=CC=CC=C4)SCC(=O)NC5=C(C=NN5C6=CC=CC=C6)C#N

DOS

IR

Vibrations