Geometry & MOs

Info

ID:	86041
PubChem CID:	49881210
Reduced:	SN4O5C23H26 (1)
Stoich.:	AB4C5D23E26 (1)
Weight, g/mol:	439.120192
ΔH_f, kcal/mol:	-107.36
Dipole, Da:	5.14
IP(EA), eV:	-8.46(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(2,4-dihydroxyphenyl)-2-[[5-(3-methyl-2H-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

Drug info:

PubChemData

Smile

CCN1C(=NN=C1SCC(=O)NC2=CC(=C(C=C2)OC)OC)C3(COC4=CC=CC=C4O3)C

DOS

IR

Vibrations