Geometry & MOs

Info

ID:	86416
PubChem CID:	49885367
Reduced:	SN4O4C22H24 (1)
Stoich.:	AB4C4D22E24 (1)
Weight, g/mol:	522.193691
ΔH_f, kcal/mol:	-78.79
Dipole, Da:	6.94
IP(EA), eV:	-8.96(-0.97)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

butyl 3-[[2-[[5-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

Drug info:

PubChemData

Smile

CCN1C(=NN=C1SC(C)C(=O)NC2=CC(=CC=C2)O)C3C(OC4=CC=CC=C4O3)C

DOS

IR

Vibrations