Geometry & MOs

Info

ID:	86379
PubChem CID:	49884768
Reduced:	SN4O5C23H26 (1)
Stoich.:	AB4C5D23E26 (1)
Weight, g/mol:	468.146741
ΔH_f, kcal/mol:	-102.91
Dipole, Da:	9.44
IP(EA), eV:	-8.49(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1C(OC2=CC=CC=C2O1)C3=NN=C(N3C)SC(C)C(=O)NC4=CC(=C(C=C4)OC)OC

DOS

IR

Vibrations