Geometry & MOs

Info

ID:	86421
PubChem CID:	49885380
Reduced:	SN3O3C22H23 (1)
Stoich.:	AB3C3D22E23 (1)
Weight, g/mol:	522.193691
ΔH_f, kcal/mol:	-28.69
Dipole, Da:	4.12
IP(EA), eV:	-8.83(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

butyl 4-[[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=C1SCC(=O)C2=CC=C(C=C2)C)C3C(OC4=CC=CC=C4O3)C

DOS

IR

Vibrations