Geometry & MOs

Info

ID:	86183
PubChem CID:	49882421
Reduced:	SN4O4C24H28 (1)
Stoich.:	AB4C4D24E28 (1)
Weight, g/mol:	445.146013
ΔH_f, kcal/mol:	-73.9
Dipole, Da:	6.38
IP(EA), eV:	-8.57(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-ethyl-5-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-naphthalen-2-ylethanone

Drug info:

PubChemData

Smile

CCC(C(=O)NC1=CC=CC=C1OC)SC2=NN=C(N2CC)C3C(OC4=CC=CC=C4O3)C

DOS

IR

Vibrations