Geometry & MOs

Info

ID:	86035
PubChem CID:	49881180
Reduced:	SN4O4C24H28 (1)
Stoich.:	AB4C4D24E28 (1)
Weight, g/mol:	457.146013
ΔH_f, kcal/mol:	-79.73
Dipole, Da:	7.84
IP(EA), eV:	-8.78(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[5-(3-methyl-2H-1,4-benzodioxin-3-yl)-4-prop-2-enyl-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)C3(COC4=CC=CC=C4O3)C

DOS

IR

Vibrations