Geometry & MOs

Info

ID:	132854
PubChem CID:	51432929
Reduced:	SO2N6C19H26 (1)
Stoich.:	AB2C6D19E26 (1)
Weight, g/mol:	403.167811
ΔH_f, kcal/mol:	10.09
Dipole, Da:	4.51
IP(EA), eV:	-8.88(-0.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-methyl-N-[(5-methylfuran-2-yl)methyl]-2-[(4-methyl-5-oxo-5a,6,7,8,9,9a-hexahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide

Drug info:

PubChemData

Smile

CN1C(=O)C2CCCCC2N3C1=NN=C3SCC4=NC(=NO4)C5CCCCC5

DOS

IR

Vibrations