Geometry & MOs

Info

ID:	86322
PubChem CID:	49884089
Reduced:	SN4O5C25H28 (1)
Stoich.:	AB4C5D25E28 (1)
Weight, g/mol:	496.178041
ΔH_f, kcal/mol:	-127.12
Dipole, Da:	3.99
IP(EA), eV:	-8.94(-0.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

propan-2-yl 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

CCCOC(=O)C1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2CC)C3(COC4=CC=CC=C4O3)C

DOS

IR

Vibrations