Geometry & MOs

Info

ID:	86321
PubChem CID:	49884088
Reduced:	SN3O4C17H21 (1)
Stoich.:	AB3C4D17E21 (1)
Weight, g/mol:	496.178041
ΔH_f, kcal/mol:	-104.21
Dipole, Da:	4.08
IP(EA), eV:	-8.89(-0.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

propyl 4-[[2-[[4-ethyl-5-(3-methyl-2H-1,4-benzodioxin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

Drug info:

PubChemData

Smile

CCN1C(=NN=C1SC(C)C(=O)OC)C2(COC3=CC=CC=C3O2)C

DOS

IR

Vibrations